(3S,10R,13S)-17-[(3R)-3-hydroxynon-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H46O2 — CID 131984506

About (3S,10R,13S)-17-[(3R)-3-hydroxynon-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,10R,13S)-17-[(3R)-3-hydroxynon-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 131984506) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is (3S,10R,13S)-17-[(3R)-3-hydroxynon-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,10R,13S)-17-[(3R)-3-hydroxynon-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 131984506
• Molecular Formula: C28H46O2
• Molecular Weight: 414.67 g/mol
• Exact Mass: 414.35
• IUPAC Name: (3S,10R,13S)-17-[(3R)-3-hydroxynon-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C[C@](O)(CCCCCC)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C28H46O2/c1-5-7-8-9-16-28(30,6-2)25-13-12-23-22-11-10-20-19-21(29)14-17-26(20,3)24(22)15-18-27(23,25)4/h6,10,21-25,29-30H,2,5,7-9,11-19H2,1,3-4H3/t21-,22?,23?,24?,25?,26-,27-,28-/m0/s1
• InChIKey: GQUIZPNZZTWCMP-MYLOSPNVSA-N
• XLogP: 6.81
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.67
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S)-17-[(3R)-3-hydroxynon-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,10R,13S)-17-[(3R)-3-hydroxynon-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 131984506) is (3S,10R,13S)-17-[(3R)-3-hydroxynon-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,10R,13S)-17-[(3R)-3-hydroxynon-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,10R,13S)-17-[(3R)-3-hydroxynon-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C[C@](O)(CCCCCC)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (3S,10R,13S)-17-[(3R)-3-hydroxynon-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is GQUIZPNZZTWCMP-MYLOSPNVSA-N. The full InChI is InChI=1S/C28H46O2/c1-5-7-8-9-16-28(30,6-2)25-13-12-23-22-11-10-20-19-21(29)14-17-26(20,3)24(22)15-18-27(23,25)4/h6,10,21-25,29-30H,2,5,7-9,11-19H2,1,3-4H3/t21-,22?,23?,24?,25?,26-,27-,28-/m0/s1.

What are the key properties of (3S,10R,13S)-17-[(3R)-3-hydroxynon-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,10R,13S)-17-[(3R)-3-hydroxynon-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 414.67 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13S)-17-[(3R)-3-hydroxynon-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 131984506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).