Sarmentocymarin

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Description

Sarmentocymarin can be isolated from the air-dried powd. roots of Cryptolepis buchanani Roem[1].

CAS Number

98633-61-5

UNSPSC

12352005

Target

Others

Type

Natural Products

Related Pathways

Others

Field of Research

Others

Assay Protocol

https://www.medchemexpress.com/sarmentocymarin.html

Solubility

10 mM in DMSO

Smiles

O[C@@]12[C@@]3([H])[C@@]([C@@H](C[C@@]1([C@](C4=CC(OC4)=O)([H])CC2)C)O)([H])[C@@]5([C@](C[C@H](CC5)O[C@H]6C[C@@H]([C@H]([C@H](O6)C)O)OC)([H])CC3)C

Molecular Formula

C30H46O8

Molecular Weight

534.68

References & Citations

[1]Chen K K, et al. The potency of five additional cardiac glucosides, calotropin, -antiarin, emicymarin, folinerin and sarmentocymarin[J]. The Journal of the American Pharmaceutical Association (1912), 1937, 26 (3) : 214-218.

Shipping Conditions

Room temperature

Scientific Category

Natural Products

Clinical Information

No Development Reported

Chemical Information

Sarmentocymarin

sarmentocymarin has been reported in Strophanthus courmontii with data available.

CAS Number	98633-61-5
PubChem CID	6914702
IUPAC Name	3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Molecular Formula	C30H46O8
Molecular Weight	534.7
XLogP	1.9
Topological Polar Surface Area	115
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	38
Formal Charge	0
Complexity	968

SMILES

C[C@@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O

InChI

InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-26(28)22(31)14-29(3)20(8-10-30(21,29)34)17-11-24(32)36-15-17/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23+,25+,26-,27+,28+,29-,30+/m1/s1

InChIKey

LEORFFVSVUWAEY-VKZDBDJISA-N

Chemical Structure

2D Structure

CAS: 98633-61-5

CID: 6914702

Formula: C30H46O8

MW: 534.7

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	534.7
XLogP3	1.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	534.31926842
Monoisotopic Mass	534.31926842
Topological Polar Surface Area	115 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	968
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5763070	Sarmentocymarin

Sarmentocymarin

Chemical Information

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