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

C28H46O3 — CID 162984333

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

(3S,8S,9R,10R,11R,13S,14R,16S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16-triol (PubChem CID 162984333) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is (3S,8S,9R,10R,11R,13S,14R,16S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16-triol.

Molecular Properties

• Compound Name: (3S,8S,9R,10R,11R,13S,14R,16S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16-triol
• PubChem CID: 162984333
• Molecular Formula: C28H46O3
• Molecular Weight: 430.67 g/mol
• Exact Mass: 430.34
• IUPAC Name: (3S,8S,9R,10R,11R,13S,14R,16S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16-triol
• SMILES: C=C(CC[C@@H](C)[C@H]1[C@@H](O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]12C)C(C)C
• InChI: InChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)25-23(30)14-22-21-10-9-19-13-20(29)11-12-27(19,5)26(21)24(31)15-28(22,25)6/h9,16,18,20-26,29-31H,3,7-8,10-15H2,1-2,4-6H3/t18-,20+,21+,22-,23+,24-,25+,26+,27+,28+/m1/s1
• InChIKey: OAICOSKBQLOMBW-DRTSSBARSA-N
• XLogP: 5.50
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,8S,9R,10R,11R,13S,14R,16S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16-triol (CID 162984333) is (3S,8S,9R,10R,11R,13S,14R,16S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16-triol.

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

The canonical SMILES for (3S,8S,9R,10R,11R,13S,14R,16S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16-triol is C=C(CC[C@@H](C)[C@H]1[C@@H](O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]12C)C(C)C.

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

The InChIKey is OAICOSKBQLOMBW-DRTSSBARSA-N. The full InChI is InChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)25-23(30)14-22-21-10-9-19-13-20(29)11-12-27(19,5)26(21)24(31)15-28(22,25)6/h9,16,18,20-26,29-31H,3,7-8,10-15H2,1-2,4-6H3/t18-,20+,21+,22-,23+,24-,25+,26+,27+,28+/m1/s1.

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

(3S,8S,9R,10R,11R,13S,14R,16S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16-triol has a molecular weight of 430.67 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9R,10R,11R,13S,14R,16S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16-triol is sourced from PubChem (CID 162984333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).