(4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C24H36O2 — CID 5284132

IUPAC(4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=CCC[C@]4(C)[C@H]3C=C[C@]12C
InChIInChI=1S/C24H36O2/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/h4,6,13,15-21H,5,7-12,14H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1
InChIKeyJAPZTFSJMJNCBN-LVVAJZGHSA-N
MW356.55 g/mol
LogP6.09
Rot. Bonds4

About (4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 5284132) has the molecular formula C24H36O2 and a molecular weight of 356.55 g/mol. Its IUPAC name is (4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID5284132
Molecular FormulaC24H36O2
Molecular Weight356.55 g/mol
Exact Mass356.27
IUPAC Name(4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=CCC[C@]4(C)[C@H]3C=C[C@]12C
InChIInChI=1S/C24H36O2/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/h4,6,13,15-21H,5,7-12,14H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1
InChIKeyJAPZTFSJMJNCBN-LVVAJZGHSA-N
XLogP6.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 5284132) is (4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=CCC[C@]4(C)[C@H]3C=C[C@]12C.
What is the InChIKey of (4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is JAPZTFSJMJNCBN-LVVAJZGHSA-N. The full InChI is InChI=1S/C24H36O2/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/h4,6,13,15-21H,5,7-12,14H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1.
What are the key properties of (4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 356.55 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 5284132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).