(3S,9S,14R,17R)-3-ethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C27H46 — CID 176951997

About (3S,9S,14R,17R)-3-ethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(3S,9S,14R,17R)-3-ethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 176951997) has the molecular formula C27H46 and a molecular weight of 370.67 g/mol. Its IUPAC name is (3S,9S,14R,17R)-3-ethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3S,9S,14R,17R)-3-ethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 176951997
• Molecular Formula: C27H46
• Molecular Weight: 370.67 g/mol
• Exact Mass: 370.36
• IUPAC Name: (3S,9S,14R,17R)-3-ethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC[C@H]1CCC2C(=CCC3[C@@H]2CCC2[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C27H46/c1-5-20-9-11-23-21(17-20)10-12-26-25(23)16-15-24-22(13-14-27(24)26)19(4)8-6-7-18(2)3/h10,18-20,22-27H,5-9,11-17H2,1-4H3/t19-,20+,22-,23?,24?,25-,26?,27-/m1/s1
• InChIKey: XJESLSJIOHGPND-MREKGKCXSA-N
• XLogP: 8.27
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.67
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,14R,17R)-3-ethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (3S,9S,14R,17R)-3-ethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 176951997) is (3S,9S,14R,17R)-3-ethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (3S,9S,14R,17R)-3-ethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (3S,9S,14R,17R)-3-ethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CC[C@H]1CCC2C(=CCC3[C@@H]2CCC2[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1.

What is the InChIKey of (3S,9S,14R,17R)-3-ethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is XJESLSJIOHGPND-MREKGKCXSA-N. The full InChI is InChI=1S/C27H46/c1-5-20-9-11-23-21(17-20)10-12-26-25(23)16-15-24-22(13-14-27(24)26)19(4)8-6-7-18(2)3/h10,18-20,22-27H,5-9,11-17H2,1-4H3/t19-,20+,22-,23?,24?,25-,26?,27-/m1/s1.

What are the key properties of (3S,9S,14R,17R)-3-ethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

(3S,9S,14R,17R)-3-ethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 370.67 g/mol, XLogP of 8.27, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,14R,17R)-3-ethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 176951997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).