(3S,10S,11S,13R,14R,17R)-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]phenanthrene-3,11-diol

C30H50O2 — CID 90734055

About (3S,10S,11S,13R,14R,17R)-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]phenanthrene-3,11-diol

(3S,10S,11S,13R,14R,17R)-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]phenanthrene-3,11-diol (PubChem CID 90734055) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (3S,10S,11S,13R,14R,17R)-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]phenanthrene-3,11-diol.

Molecular Properties

• Compound Name: (3S,10S,11S,13R,14R,17R)-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]phenanthrene-3,11-diol
• PubChem CID: 90734055
• Molecular Formula: C30H50O2
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.38
• IUPAC Name: (3S,10S,11S,13R,14R,17R)-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]phenanthrene-3,11-diol
• SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C([C@@H](O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3
• InChI: InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-14-17-29(7)22-12-13-24-27(4,5)25(32)15-16-28(24,6)26(22)23(31)18-30(21,29)8/h10,20-21,23-25,31-32H,9,11-18H2,1-8H3/t20-,21-,23+,24?,25+,28+,29+,30-/m1/s1
• InChIKey: WNVDPHMLWOSJRD-LQNFKMFOSA-N
• XLogP: 7.45
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.73
LogP ≤ 5	7.45
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,10S,11S,13R,14R,17R)-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]phenanthrene-3,11-diol?

The IUPAC name of (3S,10S,11S,13R,14R,17R)-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]phenanthrene-3,11-diol (CID 90734055) is (3S,10S,11S,13R,14R,17R)-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]phenanthrene-3,11-diol.

What is the SMILES notation for (3S,10S,11S,13R,14R,17R)-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]phenanthrene-3,11-diol?

The canonical SMILES for (3S,10S,11S,13R,14R,17R)-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]phenanthrene-3,11-diol is CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C([C@@H](O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.

What is the InChIKey of (3S,10S,11S,13R,14R,17R)-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]phenanthrene-3,11-diol?

The InChIKey is WNVDPHMLWOSJRD-LQNFKMFOSA-N. The full InChI is InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-14-17-29(7)22-12-13-24-27(4,5)25(32)15-16-28(24,6)26(22)23(31)18-30(21,29)8/h10,20-21,23-25,31-32H,9,11-18H2,1-8H3/t20-,21-,23+,24?,25+,28+,29+,30-/m1/s1.

What are the key properties of (3S,10S,11S,13R,14R,17R)-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]phenanthrene-3,11-diol?

(3S,10S,11S,13R,14R,17R)-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]phenanthrene-3,11-diol has a molecular weight of 442.73 g/mol, XLogP of 7.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10S,11S,13R,14R,17R)-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]phenanthrene-3,11-diol is sourced from PubChem (CID 90734055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).