(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid

C27H36O11 — CID 99601982

IUPAC(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H36O11/c1-25-7-5-13(28)9-12(25)3-4-14-15-6-8-27(36,26(15,2)10-16(29)18(14)25)17(30)11-37-24-21(33)19(31)20(32)22(38-24)23(34)35/h9,14-15,18-22,24,31-33,36H,3-8,10-11H2,1-2H3,(H,34,35)/t14-,15-,18+,19+,20-,21-,22+,24-,25-,26-,27-/m0/s1
InChIKeyUAXUEKKFDULRMA-KYOQMNJBSA-N
MW536.57 g/mol
LogP-0.09
Rot. Bonds5

About (2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid

(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid (PubChem CID 99601982) has the molecular formula C27H36O11 and a molecular weight of 536.57 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid
PubChem CID99601982
Molecular FormulaC27H36O11
Molecular Weight536.57 g/mol
Exact Mass536.23
IUPAC Name(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H36O11/c1-25-7-5-13(28)9-12(25)3-4-14-15-6-8-27(36,26(15,2)10-16(29)18(14)25)17(30)11-37-24-21(33)19(31)20(32)22(38-24)23(34)35/h9,14-15,18-22,24,31-33,36H,3-8,10-11H2,1-2H3,(H,34,35)/t14-,15-,18+,19+,20-,21-,22+,24-,25-,26-,27-/m0/s1
InChIKeyUAXUEKKFDULRMA-KYOQMNJBSA-N
XLogP-0.09
TPSA187.89 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.57
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

sodium 6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 131637181
[2-[(8R,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397067
(8S,9S,10S,13R,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 6603771
(17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 3011526
(8R,9R,10R,13S,14R,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 124714546
[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 57252732
2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 70621348
(2S,3S,4S,5R,6R)-6-[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 66606114
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-aminobutanoate
CID 171573351
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione;sulfuric acid
CID 67204498
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-oxo-2-[(6R,8S,9S,10R,11S,13S,14S,17R)-9,11,12,12-tetradeuterio-6,11,17-trihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylic acid
CID 169441728
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate
CID 70424637

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid?
The IUPAC name of (2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid (CID 99601982) is (2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid?
The InChIKey is UAXUEKKFDULRMA-KYOQMNJBSA-N. The full InChI is InChI=1S/C27H36O11/c1-25-7-5-13(28)9-12(25)3-4-14-15-6-8-27(36,26(15,2)10-16(29)18(14)25)17(30)11-37-24-21(33)19(31)20(32)22(38-24)23(34)35/h9,14-15,18-22,24,31-33,36H,3-8,10-11H2,1-2H3,(H,34,35)/t14-,15-,18+,19+,20-,21-,22+,24-,25-,26-,27-/m0/s1.
What are the key properties of (2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid?
(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid has a molecular weight of 536.57 g/mol, XLogP of -0.09, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 99601982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).