6-[(3S,8R,10R,13R,17S)-3-hydroxy-10,13,15-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl acetate;N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C36H61NO9 — CID 168954377

About 6-[(3S,8R,10R,13R,17S)-3-hydroxy-10,13,15-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl acetate;N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

6-[(3S,8R,10R,13R,17S)-3-hydroxy-10,13,15-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl acetate;N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 168954377) has the molecular formula C36H61NO9 and a molecular weight of 651.88 g/mol. Its IUPAC name is 6-[(3S,8R,10R,13R,17S)-3-hydroxy-10,13,15-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl acetate;N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: 6-[(3S,8R,10R,13R,17S)-3-hydroxy-10,13,15-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl acetate;N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 168954377
• Molecular Formula: C36H61NO9
• Molecular Weight: 651.88 g/mol
• Exact Mass: 651.43
• IUPAC Name: 6-[(3S,8R,10R,13R,17S)-3-hydroxy-10,13,15-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl acetate;N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)NC1C(O)OC(CO)C(O)C1O.CC(=O)OCCCCCC[C@H]1CC(C)C2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C28H46O3.C8H15NO6/c1-19-17-21(9-7-5-6-8-16-31-20(2)29)28(4)15-13-25-24(26(19)28)11-10-22-18-23(30)12-14-27(22,25)3;1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h10,19,21,23-26,30H,5-9,11-18H2,1-4H3;4-8,10,12-14H,2H2,1H3,(H,9,11)/t19?,21-,23-,24+,25?,26?,27-,28+;/m0./s1
• InChIKey: XMRGUXJAMQQOIP-DGYGMXCGSA-N
• XLogP: 3.61
• TPSA: 165.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.88
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,8R,10R,13R,17S)-3-hydroxy-10,13,15-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl acetate;N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of 6-[(3S,8R,10R,13R,17S)-3-hydroxy-10,13,15-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl acetate;N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 168954377) is 6-[(3S,8R,10R,13R,17S)-3-hydroxy-10,13,15-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl acetate;N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for 6-[(3S,8R,10R,13R,17S)-3-hydroxy-10,13,15-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl acetate;N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for 6-[(3S,8R,10R,13R,17S)-3-hydroxy-10,13,15-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl acetate;N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)NC1C(O)OC(CO)C(O)C1O.CC(=O)OCCCCCC[C@H]1CC(C)C2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 6-[(3S,8R,10R,13R,17S)-3-hydroxy-10,13,15-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl acetate;N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is XMRGUXJAMQQOIP-DGYGMXCGSA-N. The full InChI is InChI=1S/C28H46O3.C8H15NO6/c1-19-17-21(9-7-5-6-8-16-31-20(2)29)28(4)15-13-25-24(26(19)28)11-10-22-18-23(30)12-14-27(22,25)3;1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h10,19,21,23-26,30H,5-9,11-18H2,1-4H3;4-8,10,12-14H,2H2,1H3,(H,9,11)/t19?,21-,23-,24+,25?,26?,27-,28+;/m0./s1.

What are the key properties of 6-[(3S,8R,10R,13R,17S)-3-hydroxy-10,13,15-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl acetate;N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

6-[(3S,8R,10R,13R,17S)-3-hydroxy-10,13,15-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl acetate;N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 651.88 g/mol, XLogP of 3.61, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S,8R,10R,13R,17S)-3-hydroxy-10,13,15-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexyl acetate;N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 168954377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).