5-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3H-isoindol-1-amine

C31H44N2O — CID 157283877

About 5-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3H-isoindol-1-amine

5-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3H-isoindol-1-amine (PubChem CID 157283877) has the molecular formula C31H44N2O and a molecular weight of 460.71 g/mol. Its IUPAC name is 5-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3H-isoindol-1-amine.

Molecular Properties

• Compound Name: 5-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3H-isoindol-1-amine
• PubChem CID: 157283877
• Molecular Formula: C31H44N2O
• Molecular Weight: 460.71 g/mol
• Exact Mass: 460.35
• IUPAC Name: 5-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3H-isoindol-1-amine
• SMILES: CC(C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](c5ccc6c(c5)CN=C6N)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C31H44N2O/c1-29(2,3)34-22-12-14-30(4)21(17-22)7-9-24-26-11-10-25(31(26,5)15-13-27(24)30)19-6-8-23-20(16-19)18-33-28(23)32/h6-8,16,22,24-27H,9-15,17-18H2,1-5H3,(H2,32,33)/t22-,24-,25+,26-,27-,30-,31+/m0/s1
• InChIKey: IMCBMNYQLBNDJZ-XMQWPAMGSA-N
• XLogP: 7.14
• TPSA: 47.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.71
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
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 5-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3H-isoindol-1-amine?

The IUPAC name of 5-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3H-isoindol-1-amine (CID 157283877) is 5-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3H-isoindol-1-amine.

What is the SMILES notation for 5-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3H-isoindol-1-amine?

The canonical SMILES for 5-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3H-isoindol-1-amine is CC(C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](c5ccc6c(c5)CN=C6N)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of 5-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3H-isoindol-1-amine?

The InChIKey is IMCBMNYQLBNDJZ-XMQWPAMGSA-N. The full InChI is InChI=1S/C31H44N2O/c1-29(2,3)34-22-12-14-30(4)21(17-22)7-9-24-26-11-10-25(31(26,5)15-13-27(24)30)19-6-8-23-20(16-19)18-33-28(23)32/h6-8,16,22,24-27H,9-15,17-18H2,1-5H3,(H2,32,33)/t22-,24-,25+,26-,27-,30-,31+/m0/s1.

What are the key properties of 5-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3H-isoindol-1-amine?

5-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3H-isoindol-1-amine has a molecular weight of 460.71 g/mol, XLogP of 7.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3H-isoindol-1-amine is sourced from PubChem (CID 157283877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).