(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-N,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

C31H51NO3 — CID 118066223

About (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-N,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-N,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (PubChem CID 118066223) has the molecular formula C31H51NO3 and a molecular weight of 485.75 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-N,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-N,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
• PubChem CID: 118066223
• Molecular Formula: C31H51NO3
• Molecular Weight: 485.75 g/mol
• Exact Mass: 485.39
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-N,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NC)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C31H51NO3/c1-19(2)20-10-15-31(26(35)32-7)17-16-29(5)21(25(20)31)8-9-23-27(3)13-12-24(34)28(4,18-33)22(27)11-14-30(23,29)6/h20-25,33-34H,1,8-18H2,2-7H3,(H,32,35)/t20-,21?,22+,23+,24-,25+,27-,28-,29+,30+,31-/m0/s1
• InChIKey: CALZFNIQOWQUGV-ILBOMPHESA-N
• XLogP: 5.72
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.75
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
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 (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-N,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-N,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (CID 118066223) is (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-N,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-N,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-N,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is C=C(C)[C@@H]1CC[C@]2(C(=O)NC)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-N,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The InChIKey is CALZFNIQOWQUGV-ILBOMPHESA-N. The full InChI is InChI=1S/C31H51NO3/c1-19(2)20-10-15-31(26(35)32-7)17-16-29(5)21(25(20)31)8-9-23-27(3)13-12-24(34)28(4,18-33)22(27)11-14-30(23,29)6/h20-25,33-34H,1,8-18H2,2-7H3,(H,32,35)/t20-,21?,22+,23+,24-,25+,27-,28-,29+,30+,31-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-N,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-N,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 485.75 g/mol, XLogP of 5.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-N,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 118066223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).