(8R,9R,10R,13R,14R)-17-(furan-3-yl)-5-iodo-10,13-dimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol

C30H47INO3+ — CID 70047260

About (8R,9R,10R,13R,14R)-17-(furan-3-yl)-5-iodo-10,13-dimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol

(8R,9R,10R,13R,14R)-17-(furan-3-yl)-5-iodo-10,13-dimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol (PubChem CID 70047260) has the molecular formula C30H47INO3+ and a molecular weight of 596.61 g/mol. Its IUPAC name is (8R,9R,10R,13R,14R)-17-(furan-3-yl)-5-iodo-10,13-dimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol.

Molecular Properties

• Compound Name: (8R,9R,10R,13R,14R)-17-(furan-3-yl)-5-iodo-10,13-dimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
• PubChem CID: 70047260
• Molecular Formula: C30H47INO3+
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.26
• IUPAC Name: (8R,9R,10R,13R,14R)-17-(furan-3-yl)-5-iodo-10,13-dimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
• SMILES: C[C@]12CCC(OCC[N+]3(C)CCCC3)CC1(I)CC[C@@H]1[C@H]2CC[C@]2(C)C(c3ccoc3)CC[C@@]12O
• InChI: InChI=1S/C30H47INO3/c1-27-11-6-23(35-19-17-32(3)15-4-5-16-32)20-29(27,31)13-8-26-25(27)7-12-28(2)24(9-14-30(26,28)33)22-10-18-34-21-22/h10,18,21,23-26,33H,4-9,11-17,19-20H2,1-3H3/q+1/t23?,24?,25-,26-,27-,28-,29?,30-/m1/s1
• InChIKey: ALHNDEMSBRNFDH-CFXNQOTNSA-N
• XLogP: 6.70
• TPSA: 42.60 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	596.61
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13R,14R)-17-(furan-3-yl)-5-iodo-10,13-dimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol?

The IUPAC name of (8R,9R,10R,13R,14R)-17-(furan-3-yl)-5-iodo-10,13-dimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol (CID 70047260) is (8R,9R,10R,13R,14R)-17-(furan-3-yl)-5-iodo-10,13-dimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol.

What is the SMILES notation for (8R,9R,10R,13R,14R)-17-(furan-3-yl)-5-iodo-10,13-dimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol?

The canonical SMILES for (8R,9R,10R,13R,14R)-17-(furan-3-yl)-5-iodo-10,13-dimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol is C[C@]12CCC(OCC[N+]3(C)CCCC3)CC1(I)CC[C@@H]1[C@H]2CC[C@]2(C)C(c3ccoc3)CC[C@@]12O.

What is the InChIKey of (8R,9R,10R,13R,14R)-17-(furan-3-yl)-5-iodo-10,13-dimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol?

The InChIKey is ALHNDEMSBRNFDH-CFXNQOTNSA-N. The full InChI is InChI=1S/C30H47INO3/c1-27-11-6-23(35-19-17-32(3)15-4-5-16-32)20-29(27,31)13-8-26-25(27)7-12-28(2)24(9-14-30(26,28)33)22-10-18-34-21-22/h10,18,21,23-26,33H,4-9,11-17,19-20H2,1-3H3/q+1/t23?,24?,25-,26-,27-,28-,29?,30-/m1/s1.

What are the key properties of (8R,9R,10R,13R,14R)-17-(furan-3-yl)-5-iodo-10,13-dimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol?

(8R,9R,10R,13R,14R)-17-(furan-3-yl)-5-iodo-10,13-dimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol has a molecular weight of 596.61 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10R,13R,14R)-17-(furan-3-yl)-5-iodo-10,13-dimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol is sourced from PubChem (CID 70047260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).