(10S,13R,14R,17R)-2-butyl-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C34H58O — CID 69168561

About (10S,13R,14R,17R)-2-butyl-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(10S,13R,14R,17R)-2-butyl-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 69168561) has the molecular formula C34H58O and a molecular weight of 482.84 g/mol. Its IUPAC name is (10S,13R,14R,17R)-2-butyl-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (10S,13R,14R,17R)-2-butyl-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 69168561
• Molecular Formula: C34H58O
• Molecular Weight: 482.84 g/mol
• Exact Mass: 482.45
• IUPAC Name: (10S,13R,14R,17R)-2-butyl-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CCCCC1C[C@]2(C)C3=C(CCC2C(C)(C)C1O)[C@]1(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC3
• InChI: InChI=1S/C34H58O/c1-10-11-15-25-22-32(7)27-19-21-33(8)26(24(4)14-12-13-23(2)3)18-20-34(33,9)28(27)16-17-29(32)31(5,6)30(25)35/h13,24-26,29-30,35H,10-12,14-22H2,1-9H3/t24-,25?,26-,29?,30?,32-,33-,34+/m1/s1
• InChIKey: BUBQJTVZIAYQPO-DHIYONELSA-N
• XLogP: 9.90
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.84
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10S,13R,14R,17R)-2-butyl-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (10S,13R,14R,17R)-2-butyl-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 69168561) is (10S,13R,14R,17R)-2-butyl-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (10S,13R,14R,17R)-2-butyl-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (10S,13R,14R,17R)-2-butyl-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CCCCC1C[C@]2(C)C3=C(CCC2C(C)(C)C1O)[C@]1(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC3.

What is the InChIKey of (10S,13R,14R,17R)-2-butyl-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is BUBQJTVZIAYQPO-DHIYONELSA-N. The full InChI is InChI=1S/C34H58O/c1-10-11-15-25-22-32(7)27-19-21-33(8)26(24(4)14-12-13-23(2)3)18-20-34(33,9)28(27)16-17-29(32)31(5,6)30(25)35/h13,24-26,29-30,35H,10-12,14-22H2,1-9H3/t24-,25?,26-,29?,30?,32-,33-,34+/m1/s1.

What are the key properties of (10S,13R,14R,17R)-2-butyl-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

(10S,13R,14R,17R)-2-butyl-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 482.84 g/mol, XLogP of 9.90, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R,14R,17R)-2-butyl-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 69168561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).