ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C25H42O3 — CID 142613703

About ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 142613703) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 142613703
• Molecular Formula: C25H42O3
• Molecular Weight: 390.61 g/mol
• Exact Mass: 390.31
• IUPAC Name: ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC.CC.CC12CCC3c4ccc(O)cc4CCC3C1CCC2OCCCO
• InChI: InChI=1S/C21H30O3.2C2H6/c1-21-10-9-17-16-6-4-15(23)13-14(16)3-5-18(17)19(21)7-8-20(21)24-12-2-11-22;2*1-2/h4,6,13,17-20,22-23H,2-3,5,7-12H2,1H3;2*1-2H3
• InChIKey: SMVFCIJUPNGRAM-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.61
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 142613703) is ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is CC.CC.CC12CCC3c4ccc(O)cc4CCC3C1CCC2OCCCO.

What is the InChIKey of ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is SMVFCIJUPNGRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3.2C2H6/c1-21-10-9-17-16-6-4-15(23)13-14(16)3-5-18(17)19(21)7-8-20(21)24-12-2-11-22;2*1-2/h4,6,13,17-20,22-23H,2-3,5,7-12H2,1H3;2*1-2H3.

What are the key properties of ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 390.61 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 142613703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).