(3S,5S,8R,9S,10S,13R,14S,17R)-3-heptoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C34H62O — CID 101367549

About (3S,5S,8R,9S,10S,13R,14S,17R)-3-heptoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(3S,5S,8R,9S,10S,13R,14S,17R)-3-heptoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 101367549) has the molecular formula C34H62O and a molecular weight of 486.87 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13R,14S,17R)-3-heptoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3S,5S,8R,9S,10S,13R,14S,17R)-3-heptoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 101367549
• Molecular Formula: C34H62O
• Molecular Weight: 486.87 g/mol
• Exact Mass: 486.48
• IUPAC Name: (3S,5S,8R,9S,10S,13R,14S,17R)-3-heptoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CCCCCCCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1
• InChI: InChI=1S/C34H62O/c1-7-8-9-10-11-23-35-28-19-21-33(5)27(24-28)15-16-29-31-18-17-30(26(4)14-12-13-25(2)3)34(31,6)22-20-32(29)33/h25-32H,7-24H2,1-6H3/t26-,27+,28+,29+,30-,31+,32+,33+,34-/m1/s1
• InChIKey: DKFCDYRXPSOVKR-JFGMJQCVSA-N
• XLogP: 10.46
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.87
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-3-heptoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-3-heptoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 101367549) is (3S,5S,8R,9S,10S,13R,14S,17R)-3-heptoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (3S,5S,8R,9S,10S,13R,14S,17R)-3-heptoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (3S,5S,8R,9S,10S,13R,14S,17R)-3-heptoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CCCCCCCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1.

What is the InChIKey of (3S,5S,8R,9S,10S,13R,14S,17R)-3-heptoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is DKFCDYRXPSOVKR-JFGMJQCVSA-N. The full InChI is InChI=1S/C34H62O/c1-7-8-9-10-11-23-35-28-19-21-33(5)27(24-28)15-16-29-31-18-17-30(26(4)14-12-13-25(2)3)34(31,6)22-20-32(29)33/h25-32H,7-24H2,1-6H3/t26-,27+,28+,29+,30-,31+,32+,33+,34-/m1/s1.

What are the key properties of (3S,5S,8R,9S,10S,13R,14S,17R)-3-heptoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

(3S,5S,8R,9S,10S,13R,14S,17R)-3-heptoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 486.87 g/mol, XLogP of 10.46, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8R,9S,10S,13R,14S,17R)-3-heptoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 101367549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).