(3S,5S,8R,9S,10S,13R,14S,15S,17R)-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C25H43IO — CID 167490533

About (3S,5S,8R,9S,10S,13R,14S,15S,17R)-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9S,10S,13R,14S,15S,17R)-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 167490533) has the molecular formula C25H43IO and a molecular weight of 486.52 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13R,14S,15S,17R)-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,5S,8R,9S,10S,13R,14S,15S,17R)-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 167490533
• Molecular Formula: C25H43IO
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.24
• IUPAC Name: (3S,5S,8R,9S,10S,13R,14S,15S,17R)-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4[C@@H](C)C[C@H]([C@H](C)CI)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C25H43IO/c1-6-25(27)12-11-23(4)18(14-25)7-8-19-20(23)9-10-24(5)21(17(3)15-26)13-16(2)22(19)24/h16-22,27H,6-15H2,1-5H3/t16-,17+,18-,19+,20-,21+,22-,23-,24+,25-/m0/s1
• InChIKey: SNQLPHRCBFVMFD-VGHMKUFBSA-N
• XLogP: 7.10
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13R,14S,15S,17R)-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,5S,8R,9S,10S,13R,14S,15S,17R)-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 167490533) is (3S,5S,8R,9S,10S,13R,14S,15S,17R)-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,5S,8R,9S,10S,13R,14S,15S,17R)-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,5S,8R,9S,10S,13R,14S,15S,17R)-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4[C@@H](C)C[C@H]([C@H](C)CI)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of (3S,5S,8R,9S,10S,13R,14S,15S,17R)-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is SNQLPHRCBFVMFD-VGHMKUFBSA-N. The full InChI is InChI=1S/C25H43IO/c1-6-25(27)12-11-23(4)18(14-25)7-8-19-20(23)9-10-24(5)21(17(3)15-26)13-16(2)22(19)24/h16-22,27H,6-15H2,1-5H3/t16-,17+,18-,19+,20-,21+,22-,23-,24+,25-/m0/s1.

What are the key properties of (3S,5S,8R,9S,10S,13R,14S,15S,17R)-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

(3S,5S,8R,9S,10S,13R,14S,15S,17R)-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 486.52 g/mol, XLogP of 7.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8R,9S,10S,13R,14S,15S,17R)-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 167490533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).