(5aR)-9-hydroxy-N-(1-hydroxyethyl)-5a,5b,8,8,11a-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

C32H53NO3 — CID 163738855

About (5aR)-9-hydroxy-N-(1-hydroxyethyl)-5a,5b,8,8,11a-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

(5aR)-9-hydroxy-N-(1-hydroxyethyl)-5a,5b,8,8,11a-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 163738855) has the molecular formula C32H53NO3 and a molecular weight of 499.78 g/mol. Its IUPAC name is (5aR)-9-hydroxy-N-(1-hydroxyethyl)-5a,5b,8,8,11a-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: (5aR)-9-hydroxy-N-(1-hydroxyethyl)-5a,5b,8,8,11a-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: 163738855
• Molecular Formula: C32H53NO3
• Molecular Weight: 499.78 g/mol
• Exact Mass: 499.40
• IUPAC Name: (5aR)-9-hydroxy-N-(1-hydroxyethyl)-5a,5b,8,8,11a-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)C1CCC2(C(=O)NC(C)O)CC[C@]3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C32H53NO3/c1-19(2)21-11-16-32(27(36)33-20(3)34)18-17-30(7)22(26(21)32)9-10-24-29(6)14-13-25(35)28(4,5)23(29)12-15-31(24,30)8/h20-26,34-35H,1,9-18H2,2-8H3,(H,33,36)/t20?,21?,22?,23?,24?,25?,26?,29?,30-,31?,32?/m1/s1
• InChIKey: LFZXBRZPSDEEQO-SWQCHWECSA-N
• XLogP: 6.46
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.78
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5aR)-9-hydroxy-N-(1-hydroxyethyl)-5a,5b,8,8,11a-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 (5aR)-9-hydroxy-N-(1-hydroxyethyl)-5a,5b,8,8,11a-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 163738855) is (5aR)-9-hydroxy-N-(1-hydroxyethyl)-5a,5b,8,8,11a-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 (5aR)-9-hydroxy-N-(1-hydroxyethyl)-5a,5b,8,8,11a-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 (5aR)-9-hydroxy-N-(1-hydroxyethyl)-5a,5b,8,8,11a-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)C1CCC2(C(=O)NC(C)O)CC[C@]3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of (5aR)-9-hydroxy-N-(1-hydroxyethyl)-5a,5b,8,8,11a-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 LFZXBRZPSDEEQO-SWQCHWECSA-N. The full InChI is InChI=1S/C32H53NO3/c1-19(2)21-11-16-32(27(36)33-20(3)34)18-17-30(7)22(26(21)32)9-10-24-29(6)14-13-25(35)28(4,5)23(29)12-15-31(24,30)8/h20-26,34-35H,1,9-18H2,2-8H3,(H,33,36)/t20?,21?,22?,23?,24?,25?,26?,29?,30-,31?,32?/m1/s1.

What are the key properties of (5aR)-9-hydroxy-N-(1-hydroxyethyl)-5a,5b,8,8,11a-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?

(5aR)-9-hydroxy-N-(1-hydroxyethyl)-5a,5b,8,8,11a-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 499.78 g/mol, XLogP of 6.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR)-9-hydroxy-N-(1-hydroxyethyl)-5a,5b,8,8,11a-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 163738855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).