ethane;1-hydroxypropan-2-one;(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol

C26H44O4 — CID 142985409

About ethane;1-hydroxypropan-2-one;(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol

ethane;1-hydroxypropan-2-one;(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol (PubChem CID 142985409) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is ethane;1-hydroxypropan-2-one;(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol.

Molecular Properties

• Compound Name: ethane;1-hydroxypropan-2-one;(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol
• PubChem CID: 142985409
• Molecular Formula: C26H44O4
• Molecular Weight: 420.63 g/mol
• Exact Mass: 420.32
• IUPAC Name: ethane;1-hydroxypropan-2-one;(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol
• SMILES: CC.CC(=O)CO.CO[C@@H]1CCC2C3CCC4=C(C)CC=CC4(C)C3C(O)CC21C
• InChI: InChI=1S/C21H32O2.C3H6O2.C2H6/c1-13-6-5-11-20(2)15(13)8-7-14-16-9-10-18(23-4)21(16,3)12-17(22)19(14)20;1-3(5)2-4;1-2/h5,11,14,16-19,22H,6-10,12H2,1-4H3;4H,2H2,1H3;1-2H3/t14?,16?,17?,18-,19?,20?,21?;;/m1../s1
• InChIKey: RMZLDMZRGMJJQF-UQINYFGKSA-N
• XLogP: 5.09
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.63
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-hydroxypropan-2-one;(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol?

The IUPAC name of ethane;1-hydroxypropan-2-one;(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol (CID 142985409) is ethane;1-hydroxypropan-2-one;(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol.

What is the SMILES notation for ethane;1-hydroxypropan-2-one;(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol?

The canonical SMILES for ethane;1-hydroxypropan-2-one;(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol is CC.CC(=O)CO.CO[C@@H]1CCC2C3CCC4=C(C)CC=CC4(C)C3C(O)CC21C.

What is the InChIKey of ethane;1-hydroxypropan-2-one;(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol?

The InChIKey is RMZLDMZRGMJJQF-UQINYFGKSA-N. The full InChI is InChI=1S/C21H32O2.C3H6O2.C2H6/c1-13-6-5-11-20(2)15(13)8-7-14-16-9-10-18(23-4)21(16,3)12-17(22)19(14)20;1-3(5)2-4;1-2/h5,11,14,16-19,22H,6-10,12H2,1-4H3;4H,2H2,1H3;1-2H3/t14?,16?,17?,18-,19?,20?,21?;;/m1../s1.

What are the key properties of ethane;1-hydroxypropan-2-one;(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol?

ethane;1-hydroxypropan-2-one;(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol has a molecular weight of 420.63 g/mol, XLogP of 5.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-hydroxypropan-2-one;(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol is sourced from PubChem (CID 142985409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).