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

C28H46O2 — CID 139376847

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

(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-(1-propan-2-ylcyclopropyl)oxypropan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 139376847) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-(1-propan-2-ylcyclopropyl)oxypropan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-(1-propan-2-ylcyclopropyl)oxypropan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 139376847
• Molecular Formula: C28H46O2
• Molecular Weight: 414.67 g/mol
• Exact Mass: 414.35
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-(1-propan-2-ylcyclopropyl)oxypropan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)C1(OC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1
• InChI: InChI=1S/C28H46O2/c1-18(2)28(14-15-28)30-17-19(3)23-8-9-24-22-7-6-20-16-21(29)10-12-26(20,4)25(22)11-13-27(23,24)5/h6,18-19,21-25,29H,7-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
• InChIKey: HFVZJQHUFCVAOT-DPAQBDIFSA-N
• XLogP: 6.77
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.67
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
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,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-(1-propan-2-ylcyclopropyl)oxypropan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-(1-propan-2-ylcyclopropyl)oxypropan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 139376847) is (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-(1-propan-2-ylcyclopropyl)oxypropan-2-yl]-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,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-(1-propan-2-ylcyclopropyl)oxypropan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-(1-propan-2-ylcyclopropyl)oxypropan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)C1(OC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1.

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

The InChIKey is HFVZJQHUFCVAOT-DPAQBDIFSA-N. The full InChI is InChI=1S/C28H46O2/c1-18(2)28(14-15-28)30-17-19(3)23-8-9-24-22-7-6-20-16-21(29)10-12-26(20,4)25(22)11-13-27(23,24)5/h6,18-19,21-25,29H,7-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1.

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

(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-(1-propan-2-ylcyclopropyl)oxypropan-2-yl]-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 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-1-(1-propan-2-ylcyclopropyl)oxypropan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 139376847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).