(3S,8S,9S,10R,11S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol

C29H48O2 — CID 57193173

About (3S,8S,9S,10R,11S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol

(3S,8S,9S,10R,11S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol (PubChem CID 57193173) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is (3S,8S,9S,10R,11S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,11S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol
• PubChem CID: 57193173
• Molecular Formula: C29H48O2
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.37
• IUPAC Name: (3S,8S,9S,10R,11S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol
• SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
• InChI: InChI=1S/C29H48O2/c1-18(2)9-8-10-19(3)21-12-13-22-20-11-14-24-27(4,5)25(31)15-16-28(24,6)26(20)23(30)17-29(21,22)7/h9,14,19-23,25-26,30-31H,8,10-13,15-17H2,1-7H3/t19-,20+,21-,22+,23+,25+,26-,28+,29-/m1/s1
• InChIKey: UDNWRIWWDVXLDX-BSHHDPIMSA-N
• XLogP: 6.92
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.70
LogP ≤ 5	6.92
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,8S,9S,10R,11S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol?

The IUPAC name of (3S,8S,9S,10R,11S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol (CID 57193173) is (3S,8S,9S,10R,11S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol.

What is the SMILES notation for (3S,8S,9S,10R,11S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol?

The canonical SMILES for (3S,8S,9S,10R,11S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol is CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C.

What is the InChIKey of (3S,8S,9S,10R,11S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol?

The InChIKey is UDNWRIWWDVXLDX-BSHHDPIMSA-N. The full InChI is InChI=1S/C29H48O2/c1-18(2)9-8-10-19(3)21-12-13-22-20-11-14-24-27(4,5)25(31)15-16-28(24,6)26(20)23(30)17-29(21,22)7/h9,14,19-23,25-26,30-31H,8,10-13,15-17H2,1-7H3/t19-,20+,21-,22+,23+,25+,26-,28+,29-/m1/s1.

What are the key properties of (3S,8S,9S,10R,11S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol?

(3S,8S,9S,10R,11S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol has a molecular weight of 428.70 g/mol, XLogP of 6.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,11S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-diol is sourced from PubChem (CID 57193173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).