2-ethoxyethyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-1,1-diacetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C32H52O6 — CID 18345999

About 2-ethoxyethyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-1,1-diacetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

2-ethoxyethyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-1,1-diacetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 18345999) has the molecular formula C32H52O6 and a molecular weight of 532.76 g/mol. Its IUPAC name is 2-ethoxyethyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-1,1-diacetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: 2-ethoxyethyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-1,1-diacetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 18345999
• Molecular Formula: C32H52O6
• Molecular Weight: 532.76 g/mol
• Exact Mass: 532.38
• IUPAC Name: 2-ethoxyethyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-1,1-diacetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: CCOCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC(C(C)=O)(C(C)=O)[C@@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C32H52O6/c1-7-37-16-17-38-29(36)13-8-20(2)26-11-12-27-25-10-9-23-18-24(35)19-32(21(3)33,22(4)34)31(23,6)28(25)14-15-30(26,27)5/h20,23-28,35H,7-19H2,1-6H3/t20-,23?,24+,25+,26-,27+,28+,30-,31-/m1/s1
• InChIKey: SGOMTDDPIYCMBK-QJQZQYEISA-N
• XLogP: 5.78
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.76
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-1,1-diacetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of 2-ethoxyethyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-1,1-diacetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 18345999) is 2-ethoxyethyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-1,1-diacetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for 2-ethoxyethyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-1,1-diacetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for 2-ethoxyethyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-1,1-diacetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is CCOCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC(C(C)=O)(C(C)=O)[C@@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-ethoxyethyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-1,1-diacetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is SGOMTDDPIYCMBK-QJQZQYEISA-N. The full InChI is InChI=1S/C32H52O6/c1-7-37-16-17-38-29(36)13-8-20(2)26-11-12-27-25-10-9-23-18-24(35)19-32(21(3)33,22(4)34)31(23,6)28(25)14-15-30(26,27)5/h20,23-28,35H,7-19H2,1-6H3/t20-,23?,24+,25+,26-,27+,28+,30-,31-/m1/s1.

What are the key properties of 2-ethoxyethyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-1,1-diacetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

2-ethoxyethyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-1,1-diacetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 532.76 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxyethyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-1,1-diacetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 18345999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).