(8S,9R,11S,13S,14S)-17-iodo-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol

C31H38INO2 — CID 22096316

About (8S,9R,11S,13S,14S)-17-iodo-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol

(8S,9R,11S,13S,14S)-17-iodo-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 22096316) has the molecular formula C31H38INO2 and a molecular weight of 583.55 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S)-17-iodo-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (8S,9R,11S,13S,14S)-17-iodo-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 22096316
• Molecular Formula: C31H38INO2
• Molecular Weight: 583.55 g/mol
• Exact Mass: 583.19
• IUPAC Name: (8S,9R,11S,13S,14S)-17-iodo-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C[C@]12C[C@H](c3ccc(OCCN4CCCCC4)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC=C2I
• InChI: InChI=1S/C31H38INO2/c1-31-20-27(21-5-9-24(10-6-21)35-18-17-33-15-3-2-4-16-33)30-25-12-8-23(34)19-22(25)7-11-26(30)28(31)13-14-29(31)32/h5-6,8-10,12,14,19,26-28,30,34H,2-4,7,11,13,15-18,20H2,1H3/t26-,27+,28-,30+,31-/m0/s1
• InChIKey: CBNZRTRQLPNCSC-NCJVALPZSA-N
• XLogP: 7.44
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.55
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9R,11S,13S,14S)-17-iodo-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (8S,9R,11S,13S,14S)-17-iodo-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol (CID 22096316) is (8S,9R,11S,13S,14S)-17-iodo-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (8S,9R,11S,13S,14S)-17-iodo-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (8S,9R,11S,13S,14S)-17-iodo-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol is C[C@]12C[C@H](c3ccc(OCCN4CCCCC4)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC=C2I.

What is the InChIKey of (8S,9R,11S,13S,14S)-17-iodo-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is CBNZRTRQLPNCSC-NCJVALPZSA-N. The full InChI is InChI=1S/C31H38INO2/c1-31-20-27(21-5-9-24(10-6-21)35-18-17-33-15-3-2-4-16-33)30-25-12-8-23(34)19-22(25)7-11-26(30)28(31)13-14-29(31)32/h5-6,8-10,12,14,19,26-28,30,34H,2-4,7,11,13,15-18,20H2,1H3/t26-,27+,28-,30+,31-/m0/s1.

What are the key properties of (8S,9R,11S,13S,14S)-17-iodo-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol?

(8S,9R,11S,13S,14S)-17-iodo-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 583.55 g/mol, XLogP of 7.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,11S,13S,14S)-17-iodo-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 22096316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).