(3S,4S,5S,7R,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

C28H48O2 — CID 11625855

About (3S,4S,5S,7R,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

(3S,4S,5S,7R,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 11625855) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is (3S,4S,5S,7R,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

• Compound Name: (3S,4S,5S,7R,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
• PubChem CID: 11625855
• Molecular Formula: C28H48O2
• Molecular Weight: 416.69 g/mol
• Exact Mass: 416.37
• IUPAC Name: (3S,4S,5S,7R,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2=C3[C@H](O)C[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C28H48O2/c1-17(2)8-7-9-18(3)20-10-11-21-26-22(12-14-27(20,21)5)28(6)15-13-24(29)19(4)23(28)16-25(26)30/h17-20,22-25,29-30H,7-16H2,1-6H3/t18-,19+,20-,22+,23+,24+,25-,27-,28-/m1/s1
• InChIKey: ZQWFAAPRHHKDJQ-KCDLCWRFSA-N
• XLogP: 6.75
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.69
LogP ≤ 5	6.75
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,4S,5S,7R,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?

The IUPAC name of (3S,4S,5S,7R,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (CID 11625855) is (3S,4S,5S,7R,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

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

The canonical SMILES for (3S,4S,5S,7R,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is CC(C)CCC[C@@H](C)[C@H]1CCC2=C3[C@H](O)C[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.

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

The InChIKey is ZQWFAAPRHHKDJQ-KCDLCWRFSA-N. The full InChI is InChI=1S/C28H48O2/c1-17(2)8-7-9-18(3)20-10-11-21-26-22(12-14-27(20,21)5)28(6)15-13-24(29)19(4)23(28)16-25(26)30/h17-20,22-25,29-30H,7-16H2,1-6H3/t18-,19+,20-,22+,23+,24+,25-,27-,28-/m1/s1.

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

(3S,4S,5S,7R,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 416.69 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5S,7R,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 11625855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).