[(5bR,9E,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]oxymethanol

C30H49NO3 — CID 59954601

About [(5bR,9E,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]oxymethanol

[(5bR,9E,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]oxymethanol (PubChem CID 59954601) has the molecular formula C30H49NO3 and a molecular weight of 471.73 g/mol. Its IUPAC name is [(5bR,9E,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]oxymethanol.

Molecular Properties

• Compound Name: [(5bR,9E,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]oxymethanol
• PubChem CID: 59954601
• Molecular Formula: C30H49NO3
• Molecular Weight: 471.73 g/mol
• Exact Mass: 471.37
• IUPAC Name: [(5bR,9E,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]oxymethanol
• SMILES: C=C(C)C1CCC2(OCO)CCC3(C)C(CCC4[C@@]5(C)CC/C(=N\O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C30H49NO3/c1-19(2)20-10-15-30(34-18-32)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(31-33)26(3,4)22(27)11-14-29(23,28)7/h20-23,25,32-33H,1,8-18H2,2-7H3/b31-24+/t20?,21?,22?,23?,25?,27-,28?,29+,30?/m0/s1
• InChIKey: PHZHHNISERZRLJ-LSBRFLQSSA-N
• XLogP: 7.19
• TPSA: 62.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.73
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5bR,9E,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]oxymethanol?

The IUPAC name of [(5bR,9E,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]oxymethanol (CID 59954601) is [(5bR,9E,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]oxymethanol.

What is the SMILES notation for [(5bR,9E,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]oxymethanol?

The canonical SMILES for [(5bR,9E,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]oxymethanol is C=C(C)C1CCC2(OCO)CCC3(C)C(CCC4[C@@]5(C)CC/C(=N\O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of [(5bR,9E,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]oxymethanol?

The InChIKey is PHZHHNISERZRLJ-LSBRFLQSSA-N. The full InChI is InChI=1S/C30H49NO3/c1-19(2)20-10-15-30(34-18-32)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(31-33)26(3,4)22(27)11-14-29(23,28)7/h20-23,25,32-33H,1,8-18H2,2-7H3/b31-24+/t20?,21?,22?,23?,25?,27-,28?,29+,30?/m0/s1.

What are the key properties of [(5bR,9E,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]oxymethanol?

[(5bR,9E,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]oxymethanol has a molecular weight of 471.73 g/mol, XLogP of 7.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5bR,9E,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]oxymethanol is sourced from PubChem (CID 59954601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).