[(3S,8R,9S,10R,12R,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxy-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate

C29H45NO4 — CID 134146452

About [(3S,8R,9S,10R,12R,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxy-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate

[(3S,8R,9S,10R,12R,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxy-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate (PubChem CID 134146452) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is [(3S,8R,9S,10R,12R,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxy-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate.

Molecular Properties

• Compound Name: [(3S,8R,9S,10R,12R,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxy-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
• PubChem CID: 134146452
• Molecular Formula: C29H45NO4
• Molecular Weight: 471.68 g/mol
• Exact Mass: 471.33
• IUPAC Name: [(3S,8R,9S,10R,12R,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxy-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@@](C)(O)C3=NC[C@H](C)CC3)[C@@]12C
• InChI: InChI=1S/C29H45NO4/c1-17-6-11-25(30-16-17)29(5,33)24-10-9-22-21-8-7-19-14-20(32)12-13-27(19,3)23(21)15-26(28(22,24)4)34-18(2)31/h7,17,20-24,26,32-33H,6,8-16H2,1-5H3/t17-,20+,21+,22+,23+,24+,26-,27+,28+,29-/m1/s1
• InChIKey: MKTHNJPTUZGQKW-FENRESALSA-N
• XLogP: 5.09
• TPSA: 79.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.68
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,12R,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxy-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?

The IUPAC name of [(3S,8R,9S,10R,12R,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxy-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate (CID 134146452) is [(3S,8R,9S,10R,12R,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxy-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate.

What is the SMILES notation for [(3S,8R,9S,10R,12R,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxy-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?

The canonical SMILES for [(3S,8R,9S,10R,12R,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxy-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate is CC(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@@](C)(O)C3=NC[C@H](C)CC3)[C@@]12C.

What is the InChIKey of [(3S,8R,9S,10R,12R,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxy-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?

The InChIKey is MKTHNJPTUZGQKW-FENRESALSA-N. The full InChI is InChI=1S/C29H45NO4/c1-17-6-11-25(30-16-17)29(5,33)24-10-9-22-21-8-7-19-14-20(32)12-13-27(19,3)23(21)15-26(28(22,24)4)34-18(2)31/h7,17,20-24,26,32-33H,6,8-16H2,1-5H3/t17-,20+,21+,22+,23+,24+,26-,27+,28+,29-/m1/s1.

What are the key properties of [(3S,8R,9S,10R,12R,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxy-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?

[(3S,8R,9S,10R,12R,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxy-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate has a molecular weight of 471.68 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9S,10R,12R,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxy-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate is sourced from PubChem (CID 134146452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).