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

C27H44O2 — CID 170099963

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

(10R,13R,17R)-17-(3-cyclopentyl-2-hydroxypropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 170099963) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (10R,13R,17R)-17-(3-cyclopentyl-2-hydroxypropyl)-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: (10R,13R,17R)-17-(3-cyclopentyl-2-hydroxypropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 170099963
• Molecular Formula: C27H44O2
• Molecular Weight: 400.65 g/mol
• Exact Mass: 400.33
• IUPAC Name: (10R,13R,17R)-17-(3-cyclopentyl-2-hydroxypropyl)-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@]12CCC(O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2CC(O)CC1CCCC1
• InChI: InChI=1S/C27H44O2/c1-26-13-11-21(28)16-19(26)7-9-23-24-10-8-20(27(24,2)14-12-25(23)26)17-22(29)15-18-5-3-4-6-18/h7,18,20-25,28-29H,3-6,8-17H2,1-2H3/t20-,21?,22?,23?,24?,25?,26+,27-/m1/s1
• InChIKey: DJIHDOMRJCMXMT-WENDITKYSA-N
• XLogP: 6.26
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.65
LogP ≤ 5	6.26
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 (10R,13R,17R)-17-(3-cyclopentyl-2-hydroxypropyl)-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 (10R,13R,17R)-17-(3-cyclopentyl-2-hydroxypropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 170099963) is (10R,13R,17R)-17-(3-cyclopentyl-2-hydroxypropyl)-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 (10R,13R,17R)-17-(3-cyclopentyl-2-hydroxypropyl)-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 (10R,13R,17R)-17-(3-cyclopentyl-2-hydroxypropyl)-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@]12CCC(O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2CC(O)CC1CCCC1.

What is the InChIKey of (10R,13R,17R)-17-(3-cyclopentyl-2-hydroxypropyl)-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 DJIHDOMRJCMXMT-WENDITKYSA-N. The full InChI is InChI=1S/C27H44O2/c1-26-13-11-21(28)16-19(26)7-9-23-24-10-8-20(27(24,2)14-12-25(23)26)17-22(29)15-18-5-3-4-6-18/h7,18,20-25,28-29H,3-6,8-17H2,1-2H3/t20-,21?,22?,23?,24?,25?,26+,27-/m1/s1.

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

(10R,13R,17R)-17-(3-cyclopentyl-2-hydroxypropyl)-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 400.65 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13R,17R)-17-(3-cyclopentyl-2-hydroxypropyl)-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 170099963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).