[(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-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-8-yl]methanol

C30H48N2O3 — CID 172924140

About [(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-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-8-yl]methanol

[(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-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-8-yl]methanol (PubChem CID 172924140) has the molecular formula C30H48N2O3 and a molecular weight of 484.73 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-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-8-yl]methanol.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-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-8-yl]methanol
• PubChem CID: 172924140
• Molecular Formula: C30H48N2O3
• Molecular Weight: 484.73 g/mol
• Exact Mass: 484.37
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-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-8-yl]methanol
• SMILES: C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N/O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C30H48N2O3/c1-19(2)20-9-14-30(17-31-34)16-15-28(5)21(25(20)30)7-8-23-26(3)12-11-24(32-35)27(4,18-33)22(26)10-13-29(23,28)6/h17,20-23,25,33-35H,1,7-16,18H2,2-6H3/b31-17+,32-24-/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30+/m0/s1
• InChIKey: WOCWVTIIHONITR-TWMLTIHTSA-N
• XLogP: 6.91
• TPSA: 85.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.73
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 [(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-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-8-yl]methanol?

The IUPAC name of [(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-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-8-yl]methanol (CID 172924140) is [(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-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-8-yl]methanol.

What is the SMILES notation for [(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-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-8-yl]methanol?

The canonical SMILES for [(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-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-8-yl]methanol is C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N/O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-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-8-yl]methanol?

The InChIKey is WOCWVTIIHONITR-TWMLTIHTSA-N. The full InChI is InChI=1S/C30H48N2O3/c1-19(2)20-9-14-30(17-31-34)16-15-28(5)21(25(20)30)7-8-23-26(3)12-11-24(32-35)27(4,18-33)22(26)10-13-29(23,28)6/h17,20-23,25,33-35H,1,7-16,18H2,2-6H3/b31-17+,32-24-/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30+/m0/s1.

What are the key properties of [(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-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-8-yl]methanol?

[(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-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-8-yl]methanol has a molecular weight of 484.73 g/mol, XLogP of 6.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-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-8-yl]methanol is sourced from PubChem (CID 172924140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).