5a,5b,8,8,11a-pentamethyl-3a-nitroso-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

C29H47NO2 — CID 123393010

About 5a,5b,8,8,11a-pentamethyl-3a-nitroso-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

5a,5b,8,8,11a-pentamethyl-3a-nitroso-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (PubChem CID 123393010) has the molecular formula C29H47NO2 and a molecular weight of 441.70 g/mol. Its IUPAC name is 5a,5b,8,8,11a-pentamethyl-3a-nitroso-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol.

Molecular Properties

• Compound Name: 5a,5b,8,8,11a-pentamethyl-3a-nitroso-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• PubChem CID: 123393010
• Molecular Formula: C29H47NO2
• Molecular Weight: 441.70 g/mol
• Exact Mass: 441.36
• IUPAC Name: 5a,5b,8,8,11a-pentamethyl-3a-nitroso-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• SMILES: C=C(C)C1CCC2(N=O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C29H47NO2/c1-18(2)19-10-15-29(30-32)17-16-27(6)20(24(19)29)8-9-22-26(5)13-12-23(31)25(3,4)21(26)11-14-28(22,27)7/h19-24,31H,1,8-17H2,2-7H3
• InChIKey: JGLKZKFJJXZEEL-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 49.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.70
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
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 5a,5b,8,8,11a-pentamethyl-3a-nitroso-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

The IUPAC name of 5a,5b,8,8,11a-pentamethyl-3a-nitroso-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (CID 123393010) is 5a,5b,8,8,11a-pentamethyl-3a-nitroso-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol.

What is the SMILES notation for 5a,5b,8,8,11a-pentamethyl-3a-nitroso-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

The canonical SMILES for 5a,5b,8,8,11a-pentamethyl-3a-nitroso-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol is C=C(C)C1CCC2(N=O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 5a,5b,8,8,11a-pentamethyl-3a-nitroso-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

The InChIKey is JGLKZKFJJXZEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO2/c1-18(2)19-10-15-29(30-32)17-16-27(6)20(24(19)29)8-9-22-26(5)13-12-23(31)25(3,4)21(26)11-14-28(22,27)7/h19-24,31H,1,8-17H2,2-7H3.

What are the key properties of 5a,5b,8,8,11a-pentamethyl-3a-nitroso-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

5a,5b,8,8,11a-pentamethyl-3a-nitroso-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol has a molecular weight of 441.70 g/mol, XLogP of 7.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5a,5b,8,8,11a-pentamethyl-3a-nitroso-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol is sourced from PubChem (CID 123393010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).