(3aS,5aR,5bR,9S,11aR)-3a-[(E)-hydroxyiminomethyl]-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]chrysen-9-ol

C30H49NO2 — CID 172921295

About (3aS,5aR,5bR,9S,11aR)-3a-[(E)-hydroxyiminomethyl]-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]chrysen-9-ol

(3aS,5aR,5bR,9S,11aR)-3a-[(E)-hydroxyiminomethyl]-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]chrysen-9-ol (PubChem CID 172921295) has the molecular formula C30H49NO2 and a molecular weight of 455.73 g/mol. Its IUPAC name is (3aS,5aR,5bR,9S,11aR)-3a-[(E)-hydroxyiminomethyl]-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]chrysen-9-ol.

Molecular Properties

• Compound Name: (3aS,5aR,5bR,9S,11aR)-3a-[(E)-hydroxyiminomethyl]-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]chrysen-9-ol
• PubChem CID: 172921295
• Molecular Formula: C30H49NO2
• Molecular Weight: 455.73 g/mol
• Exact Mass: 455.38
• IUPAC Name: (3aS,5aR,5bR,9S,11aR)-3a-[(E)-hydroxyiminomethyl]-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]chrysen-9-ol
• SMILES: C=C(C)C1CC[C@]2(/C=N/O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C30H49NO2/c1-19(2)20-10-15-30(18-31-33)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32-33H,1,8-17H2,2-7H3/b31-18+/t20?,21?,22?,23?,24-,25?,27-,28+,29+,30+/m0/s1
• InChIKey: GCYZHONUJBNDJH-ZSQHZZOASA-N
• XLogP: 7.46
• TPSA: 52.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.73
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 (3aS,5aR,5bR,9S,11aR)-3a-[(E)-hydroxyiminomethyl]-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]chrysen-9-ol?

The IUPAC name of (3aS,5aR,5bR,9S,11aR)-3a-[(E)-hydroxyiminomethyl]-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]chrysen-9-ol (CID 172921295) is (3aS,5aR,5bR,9S,11aR)-3a-[(E)-hydroxyiminomethyl]-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]chrysen-9-ol.

What is the SMILES notation for (3aS,5aR,5bR,9S,11aR)-3a-[(E)-hydroxyiminomethyl]-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]chrysen-9-ol?

The canonical SMILES for (3aS,5aR,5bR,9S,11aR)-3a-[(E)-hydroxyiminomethyl]-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]chrysen-9-ol is C=C(C)C1CC[C@]2(/C=N/O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of (3aS,5aR,5bR,9S,11aR)-3a-[(E)-hydroxyiminomethyl]-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]chrysen-9-ol?

The InChIKey is GCYZHONUJBNDJH-ZSQHZZOASA-N. The full InChI is InChI=1S/C30H49NO2/c1-19(2)20-10-15-30(18-31-33)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32-33H,1,8-17H2,2-7H3/b31-18+/t20?,21?,22?,23?,24-,25?,27-,28+,29+,30+/m0/s1.

What are the key properties of (3aS,5aR,5bR,9S,11aR)-3a-[(E)-hydroxyiminomethyl]-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]chrysen-9-ol?

(3aS,5aR,5bR,9S,11aR)-3a-[(E)-hydroxyiminomethyl]-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]chrysen-9-ol has a molecular weight of 455.73 g/mol, XLogP of 7.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5aR,5bR,9S,11aR)-3a-[(E)-hydroxyiminomethyl]-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]chrysen-9-ol is sourced from PubChem (CID 172921295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).