(3S,8S,9S,10R,13R,14R,17R)-3-(methoxymethyl)-8,10,13-trimethyl-17-[(2S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H41F3O3 — CID 163428164

About (3S,8S,9S,10R,13R,14R,17R)-3-(methoxymethyl)-8,10,13-trimethyl-17-[(2S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14R,17R)-3-(methoxymethyl)-8,10,13-trimethyl-17-[(2S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 163428164) has the molecular formula C26H41F3O3 and a molecular weight of 458.61 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14R,17R)-3-(methoxymethyl)-8,10,13-trimethyl-17-[(2S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14R,17R)-3-(methoxymethyl)-8,10,13-trimethyl-17-[(2S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 163428164
• Molecular Formula: C26H41F3O3
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.30
• IUPAC Name: (3S,8S,9S,10R,13R,14R,17R)-3-(methoxymethyl)-8,10,13-trimethyl-17-[(2S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: COC[C@]1(O)CC[C@@]2(C)C(=CC[C@@]3(C)[C@@H]4CC[C@H]([C@H](C)C(O)C(F)(F)F)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C26H41F3O3/c1-16(21(30)26(27,28)29)18-6-7-19-23(18,3)11-9-20-22(2)12-13-25(31,15-32-5)14-17(22)8-10-24(19,20)4/h8,16,18-21,30-31H,6-7,9-15H2,1-5H3/t16-,18+,19+,20+,21?,22-,23+,24-,25-/m0/s1
• InChIKey: AOGZBEXXRZFBJI-XITJBVPXSA-N
• XLogP: 5.89
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
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,9S,10R,13R,14R,17R)-3-(methoxymethyl)-8,10,13-trimethyl-17-[(2S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,9S,10R,13R,14R,17R)-3-(methoxymethyl)-8,10,13-trimethyl-17-[(2S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 163428164) is (3S,8S,9S,10R,13R,14R,17R)-3-(methoxymethyl)-8,10,13-trimethyl-17-[(2S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,8S,9S,10R,13R,14R,17R)-3-(methoxymethyl)-8,10,13-trimethyl-17-[(2S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is COC[C@]1(O)CC[C@@]2(C)C(=CC[C@@]3(C)[C@@H]4CC[C@H]([C@H](C)C(O)C(F)(F)F)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of (3S,8S,9S,10R,13R,14R,17R)-3-(methoxymethyl)-8,10,13-trimethyl-17-[(2S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is AOGZBEXXRZFBJI-XITJBVPXSA-N. The full InChI is InChI=1S/C26H41F3O3/c1-16(21(30)26(27,28)29)18-6-7-19-23(18,3)11-9-20-22(2)12-13-25(31,15-32-5)14-17(22)8-10-24(19,20)4/h8,16,18-21,30-31H,6-7,9-15H2,1-5H3/t16-,18+,19+,20+,21?,22-,23+,24-,25-/m0/s1.

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

(3S,8S,9S,10R,13R,14R,17R)-3-(methoxymethyl)-8,10,13-trimethyl-17-[(2S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 458.61 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14R,17R)-3-(methoxymethyl)-8,10,13-trimethyl-17-[(2S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 163428164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).