10-(diethoxymethyl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one

C35H56O4 — CID 69448479

About 10-(diethoxymethyl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one

10-(diethoxymethyl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one (PubChem CID 69448479) has the molecular formula C35H56O4 and a molecular weight of 540.83 g/mol. Its IUPAC name is 10-(diethoxymethyl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one.

Molecular Properties

• Compound Name: 10-(diethoxymethyl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
• PubChem CID: 69448479
• Molecular Formula: C35H56O4
• Molecular Weight: 540.83 g/mol
• Exact Mass: 540.42
• IUPAC Name: 10-(diethoxymethyl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
• SMILES: C=C(C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)C=C(C(OCC)OCC)C(=O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C35H56O4/c1-10-38-30(39-11-2)24-20-32(7)26(31(5,6)29(24)37)15-16-34(9)27(32)13-12-25-28-23(22(3)4)14-17-35(28,21-36)19-18-33(25,34)8/h20,23,25-28,30,36H,3,10-19,21H2,1-2,4-9H3
• InChIKey: JAOQALKBWOZAAS-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.83
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 10-(diethoxymethyl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one?

The IUPAC name of 10-(diethoxymethyl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one (CID 69448479) is 10-(diethoxymethyl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one.

What is the SMILES notation for 10-(diethoxymethyl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one?

The canonical SMILES for 10-(diethoxymethyl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one is C=C(C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)C=C(C(OCC)OCC)C(=O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 10-(diethoxymethyl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one?

The InChIKey is JAOQALKBWOZAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O4/c1-10-38-30(39-11-2)24-20-32(7)26(31(5,6)29(24)37)15-16-34(9)27(32)13-12-25-28-23(22(3)4)14-17-35(28,21-36)19-18-33(25,34)8/h20,23,25-28,30,36H,3,10-19,21H2,1-2,4-9H3.

What are the key properties of 10-(diethoxymethyl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one?

10-(diethoxymethyl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one has a molecular weight of 540.83 g/mol, XLogP of 7.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(diethoxymethyl)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one is sourced from PubChem (CID 69448479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).