ethane;methanol;4-(2,2,3-trihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal

C30H60O5 — CID 145364630

About ethane;methanol;4-(2,2,3-trihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal

ethane;methanol;4-(2,2,3-trihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal (PubChem CID 145364630) has the molecular formula C30H60O5 and a molecular weight of 500.81 g/mol. Its IUPAC name is ethane;methanol;4-(2,2,3-trihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal.

Molecular Properties

• Compound Name: ethane;methanol;4-(2,2,3-trihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal
• PubChem CID: 145364630
• Molecular Formula: C30H60O5
• Molecular Weight: 500.81 g/mol
• Exact Mass: 500.44
• IUPAC Name: ethane;methanol;4-(2,2,3-trihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal
• SMILES: CC.CC.CC.CC12CCC3C(CCC4CC(O)C(O)(O)CC43C)C1CCC2CCCC=O.CO
• InChI: InChI=1S/C23H38O4.3C2H6.CH4O/c1-21-11-10-19-17(18(21)9-7-15(21)5-3-4-12-24)8-6-16-13-20(25)23(26,27)14-22(16,19)2;4*1-2/h12,15-20,25-27H,3-11,13-14H2,1-2H3;3*1-2H3;2H,1H3
• InChIKey: LUUZGNBSIFGEHH-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.81
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;4-(2,2,3-trihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal?

The IUPAC name of ethane;methanol;4-(2,2,3-trihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal (CID 145364630) is ethane;methanol;4-(2,2,3-trihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal.

What is the SMILES notation for ethane;methanol;4-(2,2,3-trihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal?

The canonical SMILES for ethane;methanol;4-(2,2,3-trihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal is CC.CC.CC.CC12CCC3C(CCC4CC(O)C(O)(O)CC43C)C1CCC2CCCC=O.CO.

What is the InChIKey of ethane;methanol;4-(2,2,3-trihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal?

The InChIKey is LUUZGNBSIFGEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4.3C2H6.CH4O/c1-21-11-10-19-17(18(21)9-7-15(21)5-3-4-12-24)8-6-16-13-20(25)23(26,27)14-22(16,19)2;4*1-2/h12,15-20,25-27H,3-11,13-14H2,1-2H3;3*1-2H3;2H,1H3.

What are the key properties of ethane;methanol;4-(2,2,3-trihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal?

ethane;methanol;4-(2,2,3-trihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal has a molecular weight of 500.81 g/mol, XLogP of 6.35, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methanol;4-(2,2,3-trihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanal is sourced from PubChem (CID 145364630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).