Sculponeatin O

CAT: 0926-UWB80600-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-UWB80600-02Size:5 mg

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CAS Number

1169806-00-1

MDL Number

MFCD20260410

Smiles

CC1 (CCCC2 (C1CC (C34C2CCC (C3) C (C4) (COC (=O) CC5=CC=CC=C5) O) O) C) C

Molecular Formula

C28H40O4

Molecular Weight

440.6 g/mol

Controlled

Yes

Chemical Information

Sculponeatin O

[(1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl 2-phenylacetate has been reported in Isodon sculponeatus with data available.

CAS Number	1169806-00-1
PubChem CID	42643169
IUPAC Name	[(1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 2-phenylacetate
Molecular Formula	C28H40O4
Molecular Weight	440.6
XLogP	5.7
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	32
Formal Charge	0
Complexity	727

SMILES

C[C@@]12CCCC([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)[C@](C4)(COC(=O)CC5=CC=CC=C5)O)O)(C)C

InChI

InChI=1S/C28H40O4/c1-25(2)12-7-13-26(3)21-11-10-20-16-27(21,23(29)15-22(25)26)17-28(20,31)18-32-24(30)14-19-8-5-4-6-9-19/h4-6,8-9,20-23,29,31H,7,10-18H2,1-3H3/t20-,21+,22-,23+,26+,27-,28+/m1/s1

InChIKey

RQZFFMTZMGJLHA-ZXUQJNMHSA-N

Chemical Structure

2D Structure

CAS: 1169806-00-1

CID: 42643169

Formula: C28H40O4

MW: 440.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	440.6
XLogP3	5.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	440.29265975
Monoisotopic Mass	440.29265975
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	727
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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TBZ1893	Sculponeatin D

Sculponeatin O

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