acetaldehyde;formamide;9-methoxy-5b,8,8,11a-tetramethyl-3a-phenylmethoxy-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-2-one

C39H59NO5 — CID 143827308

About acetaldehyde;formamide;9-methoxy-5b,8,8,11a-tetramethyl-3a-phenylmethoxy-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-2-one

acetaldehyde;formamide;9-methoxy-5b,8,8,11a-tetramethyl-3a-phenylmethoxy-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-2-one (PubChem CID 143827308) has the molecular formula C39H59NO5 and a molecular weight of 621.90 g/mol. Its IUPAC name is acetaldehyde;formamide;9-methoxy-5b,8,8,11a-tetramethyl-3a-phenylmethoxy-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-2-one.

Molecular Properties

• Compound Name: acetaldehyde;formamide;9-methoxy-5b,8,8,11a-tetramethyl-3a-phenylmethoxy-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-2-one
• PubChem CID: 143827308
• Molecular Formula: C39H59NO5
• Molecular Weight: 621.90 g/mol
• Exact Mass: 621.44
• IUPAC Name: acetaldehyde;formamide;9-methoxy-5b,8,8,11a-tetramethyl-3a-phenylmethoxy-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-2-one
• SMILES: CC=O.COC1CCC2(C)C(CCC3(C)C4CCC5(OCc6ccccc6)CC(=O)C(C(C)C)=C5C4CCC32)C1(C)C.NC=O
• InChI: InChI=1S/C36H52O3.C2H4O.CH3NO/c1-23(2)31-27(37)21-36(39-22-24-11-9-8-10-12-24)20-15-26-25(32(31)36)13-14-29-34(26,5)18-16-28-33(3,4)30(38-7)17-19-35(28,29)6;1-2-3;2-1-3/h8-12,23,25-26,28-30H,13-22H2,1-7H3;2H,1H3;1H,(H2,2,3)
• InChIKey: ZVSRFYUGIRCHAC-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 95.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.90
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;formamide;9-methoxy-5b,8,8,11a-tetramethyl-3a-phenylmethoxy-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-2-one?

The IUPAC name of acetaldehyde;formamide;9-methoxy-5b,8,8,11a-tetramethyl-3a-phenylmethoxy-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-2-one (CID 143827308) is acetaldehyde;formamide;9-methoxy-5b,8,8,11a-tetramethyl-3a-phenylmethoxy-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-2-one.

What is the SMILES notation for acetaldehyde;formamide;9-methoxy-5b,8,8,11a-tetramethyl-3a-phenylmethoxy-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-2-one?

The canonical SMILES for acetaldehyde;formamide;9-methoxy-5b,8,8,11a-tetramethyl-3a-phenylmethoxy-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-2-one is CC=O.COC1CCC2(C)C(CCC3(C)C4CCC5(OCc6ccccc6)CC(=O)C(C(C)C)=C5C4CCC32)C1(C)C.NC=O.

What is the InChIKey of acetaldehyde;formamide;9-methoxy-5b,8,8,11a-tetramethyl-3a-phenylmethoxy-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-2-one?

The InChIKey is ZVSRFYUGIRCHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52O3.C2H4O.CH3NO/c1-23(2)31-27(37)21-36(39-22-24-11-9-8-10-12-24)20-15-26-25(32(31)36)13-14-29-34(26,5)18-16-28-33(3,4)30(38-7)17-19-35(28,29)6;1-2-3;2-1-3/h8-12,23,25-26,28-30H,13-22H2,1-7H3;2H,1H3;1H,(H2,2,3).

What are the key properties of acetaldehyde;formamide;9-methoxy-5b,8,8,11a-tetramethyl-3a-phenylmethoxy-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-2-one?

acetaldehyde;formamide;9-methoxy-5b,8,8,11a-tetramethyl-3a-phenylmethoxy-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-2-one has a molecular weight of 621.90 g/mol, XLogP of 7.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;formamide;9-methoxy-5b,8,8,11a-tetramethyl-3a-phenylmethoxy-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-2-one is sourced from PubChem (CID 143827308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).