2-[[(3S,8R,9S,10R,13S,14S,16R)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]acetic acid

C21H30O4S — CID 23258116

IUPAC2-[[(3S,8R,9S,10R,13S,14S,16R)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]acetic acid
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](SCC(=O)O)C[C@@H]12
InChIInChI=1S/C21H30O4S/c1-20-7-5-13(22)9-12(20)3-4-14-15(20)6-8-21(2)16(14)10-17(19(21)25)26-11-18(23)24/h3,13-17,22H,4-11H2,1-2H3,(H,23,24)/t13-,14+,15-,16-,17+,20-,21-/m0/s1
InChIKeySPGRBWYPJMFRFK-FBBQWMBLSA-N
MW378.53 g/mol
LogP3.68
Rot. Bonds3

About 2-[[(3S,8R,9S,10R,13S,14S,16R)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]acetic acid

2-[[(3S,8R,9S,10R,13S,14S,16R)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]acetic acid (PubChem CID 23258116) has the molecular formula C21H30O4S and a molecular weight of 378.53 g/mol. Its IUPAC name is 2-[[(3S,8R,9S,10R,13S,14S,16R)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[(3S,8R,9S,10R,13S,14S,16R)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]acetic acid
PubChem CID23258116
Molecular FormulaC21H30O4S
Molecular Weight378.53 g/mol
Exact Mass378.19
IUPAC Name2-[[(3S,8R,9S,10R,13S,14S,16R)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]acetic acid
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](SCC(=O)O)C[C@@H]12
InChIInChI=1S/C21H30O4S/c1-20-7-5-13(22)9-12(20)3-4-14-15(20)6-8-21(2)16(14)10-17(19(21)25)26-11-18(23)24/h3,13-17,22H,4-11H2,1-2H3,(H,23,24)/t13-,14+,15-,16-,17+,20-,21-/m0/s1
InChIKeySPGRBWYPJMFRFK-FBBQWMBLSA-N
XLogP3.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(3S,8R,9S,10R,13S,14S,16R)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

(3S,8S,9S,10R,13S,14R,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 162918626
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;propanoic acid
CID 175066347
(10R,13S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 51055752
(3R,8R,9S,10R,13S,14S,16S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 99575431
(3S,8R,9S,10R,13S,14S,16S)-3-hydroxy-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11071118
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(3R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 21140618
(1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one
CID 141110169
(3S,9S,13S,14S,17Z)-17-ethylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
CID 145498725
(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 45155762
(3S,8S,9S,10R,13S,14S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 154271815
(3R,8R,9R,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124768141

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8R,9S,10R,13S,14S,16R)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[(3S,8R,9S,10R,13S,14S,16R)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]acetic acid (CID 23258116) is 2-[[(3S,8R,9S,10R,13S,14S,16R)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[(3S,8R,9S,10R,13S,14S,16R)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[(3S,8R,9S,10R,13S,14S,16R)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]acetic acid is C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](SCC(=O)O)C[C@@H]12.
What is the InChIKey of 2-[[(3S,8R,9S,10R,13S,14S,16R)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]acetic acid?
The InChIKey is SPGRBWYPJMFRFK-FBBQWMBLSA-N. The full InChI is InChI=1S/C21H30O4S/c1-20-7-5-13(22)9-12(20)3-4-14-15(20)6-8-21(2)16(14)10-17(19(21)25)26-11-18(23)24/h3,13-17,22H,4-11H2,1-2H3,(H,23,24)/t13-,14+,15-,16-,17+,20-,21-/m0/s1.
What are the key properties of 2-[[(3S,8R,9S,10R,13S,14S,16R)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]acetic acid?
2-[[(3S,8R,9S,10R,13S,14S,16R)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]acetic acid has a molecular weight of 378.53 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,8R,9S,10R,13S,14S,16R)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]sulfanyl]acetic acid is sourced from PubChem (CID 23258116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).