(2S,3S,5S,9S,10S,13R,14R,17R)-17-[(Z,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol

C28H46O3 — CID 163072986

About (2S,3S,5S,9S,10S,13R,14R,17R)-17-[(Z,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol

(2S,3S,5S,9S,10S,13R,14R,17R)-17-[(Z,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol (PubChem CID 163072986) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is (2S,3S,5S,9S,10S,13R,14R,17R)-17-[(Z,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol.

Molecular Properties

• Compound Name: (2S,3S,5S,9S,10S,13R,14R,17R)-17-[(Z,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol
• PubChem CID: 163072986
• Molecular Formula: C28H46O3
• Molecular Weight: 430.67 g/mol
• Exact Mass: 430.34
• IUPAC Name: (2S,3S,5S,9S,10S,13R,14R,17R)-17-[(Z,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol
• SMILES: CC(C)[C@@H](C)/C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@]3(O)CC[C@]12C
• InChI: InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-23-10-9-20-15-24(29)25(30)16-27(20,6)28(23,31)14-13-26(21,22)5/h7-8,10,17-22,24-25,29-31H,9,11-16H2,1-6H3/b8-7-/t18-,19+,20-,21+,22-,24-,25-,26+,27-,28+/m0/s1
• InChIKey: RVWGLBNUTMYAOL-WKWYCEPLSA-N
• XLogP: 5.50
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• 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 (2S,3S,5S,9S,10S,13R,14R,17R)-17-[(Z,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol?

The IUPAC name of (2S,3S,5S,9S,10S,13R,14R,17R)-17-[(Z,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol (CID 163072986) is (2S,3S,5S,9S,10S,13R,14R,17R)-17-[(Z,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol.

What is the SMILES notation for (2S,3S,5S,9S,10S,13R,14R,17R)-17-[(Z,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol?

The canonical SMILES for (2S,3S,5S,9S,10S,13R,14R,17R)-17-[(Z,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol is CC(C)[C@@H](C)/C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@]3(O)CC[C@]12C.

What is the InChIKey of (2S,3S,5S,9S,10S,13R,14R,17R)-17-[(Z,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol?

The InChIKey is RVWGLBNUTMYAOL-WKWYCEPLSA-N. The full InChI is InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-23-10-9-20-15-24(29)25(30)16-27(20,6)28(23,31)14-13-26(21,22)5/h7-8,10,17-22,24-25,29-31H,9,11-16H2,1-6H3/b8-7-/t18-,19+,20-,21+,22-,24-,25-,26+,27-,28+/m0/s1.

What are the key properties of (2S,3S,5S,9S,10S,13R,14R,17R)-17-[(Z,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol?

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

Where does this data come from?

All data for (2S,3S,5S,9S,10S,13R,14R,17R)-17-[(Z,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3,9-triol is sourced from PubChem (CID 163072986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).