[(10R,13S,16R)-10,13-dimethyl-17-[(1S)-1-(3-methyl-4-oxo-3,5-dihydro-2H-pyridin-6-yl)ethyl]-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

C36H55NO9 — CID 23264055

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

[(10R,13S,16R)-10,13-dimethyl-17-[(1S)-1-(3-methyl-4-oxo-3,5-dihydro-2H-pyridin-6-yl)ethyl]-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 23264055) has the molecular formula C36H55NO9 and a molecular weight of 645.83 g/mol. Its IUPAC name is [(10R,13S,16R)-10,13-dimethyl-17-[(1S)-1-(3-methyl-4-oxo-3,5-dihydro-2H-pyridin-6-yl)ethyl]-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

• Compound Name: [(10R,13S,16R)-10,13-dimethyl-17-[(1S)-1-(3-methyl-4-oxo-3,5-dihydro-2H-pyridin-6-yl)ethyl]-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
• PubChem CID: 23264055
• Molecular Formula: C36H55NO9
• Molecular Weight: 645.83 g/mol
• Exact Mass: 645.39
• IUPAC Name: [(10R,13S,16R)-10,13-dimethyl-17-[(1S)-1-(3-methyl-4-oxo-3,5-dihydro-2H-pyridin-6-yl)ethyl]-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC2C3CC=C4CC(OC[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3CC[C@]2(C)C1C(C)C1=NCC(C)C(=O)C1
• InChI: InChI=1S/C36H55NO9/c1-18-15-37-26(14-27(18)40)19(2)31-28(45-20(3)39)13-25-23-7-6-21-12-22(8-10-35(21,4)24(23)9-11-36(25,31)5)44-17-30-33(42)34(43)32(41)29(16-38)46-30/h6,18-19,22-25,28-34,38,41-43H,7-17H2,1-5H3/t18?,19?,22?,23?,24?,25?,28-,29-,30+,31?,32-,33+,34+,35+,36+/m1/s1
• InChIKey: CPMQZPHGLWTIIB-BGUWNSLFSA-N
• XLogP: 3.02
• TPSA: 155.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.83
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(10R,13S,16R)-10,13-dimethyl-17-[(1S)-1-(3-methyl-4-oxo-3,5-dihydro-2H-pyridin-6-yl)ethyl]-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (CID 23264055) is [(10R,13S,16R)-10,13-dimethyl-17-[(1S)-1-(3-methyl-4-oxo-3,5-dihydro-2H-pyridin-6-yl)ethyl]-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.

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

The canonical SMILES for [(10R,13S,16R)-10,13-dimethyl-17-[(1S)-1-(3-methyl-4-oxo-3,5-dihydro-2H-pyridin-6-yl)ethyl]-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is CC(=O)O[C@@H]1CC2C3CC=C4CC(OC[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)C3CC[C@]2(C)C1C(C)C1=NCC(C)C(=O)C1.

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

The InChIKey is CPMQZPHGLWTIIB-BGUWNSLFSA-N. The full InChI is InChI=1S/C36H55NO9/c1-18-15-37-26(14-27(18)40)19(2)31-28(45-20(3)39)13-25-23-7-6-21-12-22(8-10-35(21,4)24(23)9-11-36(25,31)5)44-17-30-33(42)34(43)32(41)29(16-38)46-30/h6,18-19,22-25,28-34,38,41-43H,7-17H2,1-5H3/t18?,19?,22?,23?,24?,25?,28-,29-,30+,31?,32-,33+,34+,35+,36+/m1/s1.

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

[(10R,13S,16R)-10,13-dimethyl-17-[(1S)-1-(3-methyl-4-oxo-3,5-dihydro-2H-pyridin-6-yl)ethyl]-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 645.83 g/mol, XLogP of 3.02, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,13S,16R)-10,13-dimethyl-17-[(1S)-1-(3-methyl-4-oxo-3,5-dihydro-2H-pyridin-6-yl)ethyl]-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 23264055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).