(3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid

C30H48O3 — CID 50986236

About (3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid

(3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid (PubChem CID 50986236) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
• PubChem CID: 50986236
• Molecular Formula: C30H48O3
• Molecular Weight: 456.71 g/mol
• Exact Mass: 456.36
• IUPAC Name: (3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
• SMILES: C/C=C(/CC[C@@H](C)C1CCC2C3=CCC4[C@H](C(=O)O)[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
• InChI: InChI=1S/C30H48O3/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(28(32)33)26(31)15-17-30(25,6)24(21)14-16-29(22,23)5/h7,10,18-19,22-27,31H,8-9,11-17H2,1-6H3,(H,32,33)/b20-7-/t19-,22?,23?,24?,25?,26+,27+,29-,30-/m1/s1
• InChIKey: PLFNGFVQAIAQFS-GORJCXOYSA-N
• XLogP: 7.26
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.71
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?

The IUPAC name of (3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid (CID 50986236) is (3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid.

What is the SMILES notation for (3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?

The canonical SMILES for (3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid is C/C=C(/CC[C@@H](C)C1CCC2C3=CCC4[C@H](C(=O)O)[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)C.

What is the InChIKey of (3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?

The InChIKey is PLFNGFVQAIAQFS-GORJCXOYSA-N. The full InChI is InChI=1S/C30H48O3/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(28(32)33)26(31)15-17-30(25,6)24(21)14-16-29(22,23)5/h7,10,18-19,22-27,31H,8-9,11-17H2,1-6H3,(H,32,33)/b20-7-/t19-,22?,23?,24?,25?,26+,27+,29-,30-/m1/s1.

What are the key properties of (3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?

(3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid has a molecular weight of 456.71 g/mol, XLogP of 7.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid is sourced from PubChem (CID 50986236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).