Cucurbitacin D

CAT: 0926-FC73908-02Size: 5 mgDry Ice: NoHazardous: No

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CAS Number

3877-86-9

Synonyms

Cucurbitacin D

MDL Number

MFCD01711333

Smiles

C[C@@]12C[C@H] ([C@@H] ([C@]1 (CC (=O) [C@@]3 ([C@H]2CC=C4[C@H]3C[C@@H] (C (=O) C4 (C) C) O) C) C) [C@] (C) (C (=O) /C=C/C (C) (C) O) O) O

Molecular Formula

C30H44O7

Controlled

Chemical Information

Cucurbitacin D

Cucurbitacin D is a cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23. It is a tertiary alpha-hydroxy ketone, a cucurbitacin and a secondary alpha-hydroxy ketone. It derives from a hydride of a lanostane.

CAS Number	3877-86-9
PubChem CID	5281318
IUPAC Name	(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Molecular Formula	C30H44O7
Molecular Weight	516.7
XLogP	2.1
Topological Polar Surface Area	132
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	37
Formal Charge	0
Complexity	1100

SMILES

C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O

InChI

InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1

InChIKey

SRPHMISUTWFFKJ-QJNWWGCFSA-N

Chemical Structure

2D Structure

CAS: 3877-86-9

CID: 5281318

Formula: C30H44O7

MW: 516.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	516.7
XLogP3	2.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	516.30870374
Monoisotopic Mass	516.30870374
Topological Polar Surface Area	132 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	1100
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
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FC73907-01	Cucurbitacin IIA
QCA24727-01	Cucurbitacin B 2-o-beta-D-glucoside
FC66008-01	Cucurbitacin B
FC64989-01	Cucurbitacin I
BC300056	Cucurbitacin I - Bio-X TM
SNA87755-01	D-Lys-D-Leu-D-Val-D-Phe-D-Phe-D-Ala trifluoroacetate

Alternative Products

Catalog	Name
RM-C212001-01	Cucurbitacin A
N2201-20	Cucurbitacin Ⅱa
M29247-01	Cucurbitacin Q1
M21911-01	Cucurbitacin S
M18669-01	Cucurbitacin IIb
TN5990	Cucurbitacin V
371322	Cucurbitacin A discontinued
TQ0196-01	Cucurbitacin I
300124	Cucurbitacin E
445161-01	Cucurbitacin D

Cucurbitacin D

Chemical Information

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