(4S)-4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C24H37O2- — CID 11869015

IUPAC(4S)-4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC[C@@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3C=C[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h8-9,16-21H,4-7,10-15H2,1-3H3,(H,25,26)/p-1/t16-,17-,18+,19-,20+,21+,23-,24+/m0/s1
InChIKeyBESWZNZZPZNJEO-GNNWDLNUSA-M
MW357.56 g/mol
LogP4.98
Rot. Bonds4

About (4S)-4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

(4S)-4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 11869015) has the molecular formula C24H37O2- and a molecular weight of 357.56 g/mol. Its IUPAC name is (4S)-4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Name(4S)-4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID11869015
Molecular FormulaC24H37O2-
Molecular Weight357.56 g/mol
Exact Mass357.28
IUPAC Name(4S)-4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC[C@@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3C=C[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h8-9,16-21H,4-7,10-15H2,1-3H3,(H,25,26)/p-1/t16-,17-,18+,19-,20+,21+,23-,24+/m0/s1
InChIKeyBESWZNZZPZNJEO-GNNWDLNUSA-M
XLogP4.98
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.56
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S)-4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

(4S)-4-[(5S,8R,9R,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11869014
methyl 4-(10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 2748229
methyl (4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99566037
(4R)-4-[(5R,8R,9R,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 11868128
(1R,3aR,4R,5S,7aR)-1-[(2S)-4-carboxylatobutan-2-yl]-5-[(1R,2R)-2-carboxylato-1-methylcyclohexyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 11869049
sodium (4R)-4-[(3R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 53391078
sodium 4-[(10R,13R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146156312
(4S)-4-[(3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11888325
(4R)-4-[(3S,5R,7R,8S,9R,10S,13R,14S,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11865481
(4R)-4-[(3R,5R,7R,8R,9R,10S,13R,14R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11876176
sodium 4-[(3R,5S,7R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 23679096
tris((4R)-4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate);iron(3+)
CID 22943229

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of (4S)-4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 11869015) is (4S)-4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for (4S)-4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for (4S)-4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C[C@@H](CCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3C=C[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (4S)-4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is BESWZNZZPZNJEO-GNNWDLNUSA-M. The full InChI is InChI=1S/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h8-9,16-21H,4-7,10-15H2,1-3H3,(H,25,26)/p-1/t16-,17-,18+,19-,20+,21+,23-,24+/m0/s1.
What are the key properties of (4S)-4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
(4S)-4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 357.56 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 11869015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).