ethyl 2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyacetate

C35H61O8P — CID 121356939

About ethyl 2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyacetate

ethyl 2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyacetate (PubChem CID 121356939) has the molecular formula C35H61O8P and a molecular weight of 640.84 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyacetate
• PubChem CID: 121356939
• Molecular Formula: C35H61O8P
• Molecular Weight: 640.84 g/mol
• Exact Mass: 640.41
• IUPAC Name: ethyl 2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyacetate
• SMILES: CCOC(=O)COP(=O)(O)OCCOCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C35H61O8P/c1-7-40-33(36)24-43-44(37,38)42-22-20-39-19-21-41-28-15-17-34(5)27(23-28)11-12-29-31-14-13-30(26(4)10-8-9-25(2)3)35(31,6)18-16-32(29)34/h11,25-26,28-32H,7-10,12-24H2,1-6H3,(H,37,38)/t26-,28+,29+,30-,31+,32+,34+,35-/m1/s1
• InChIKey: DLKVSJDVGXOEPE-SJTWHRLHSA-N
• XLogP: 8.13
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.84
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyacetate?

The IUPAC name of ethyl 2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyacetate (CID 121356939) is ethyl 2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyacetate.

What is the SMILES notation for ethyl 2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyacetate?

The canonical SMILES for ethyl 2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyacetate is CCOC(=O)COP(=O)(O)OCCOCCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of ethyl 2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyacetate?

The InChIKey is DLKVSJDVGXOEPE-SJTWHRLHSA-N. The full InChI is InChI=1S/C35H61O8P/c1-7-40-33(36)24-43-44(37,38)42-22-20-39-19-21-41-28-15-17-34(5)27(23-28)11-12-29-31-14-13-30(26(4)10-8-9-25(2)3)35(31,6)18-16-32(29)34/h11,25-26,28-32H,7-10,12-24H2,1-6H3,(H,37,38)/t26-,28+,29+,30-,31+,32+,34+,35-/m1/s1.

What are the key properties of ethyl 2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyacetate?

ethyl 2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyacetate has a molecular weight of 640.84 g/mol, XLogP of 8.13, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy-hydroxyphosphoryl]oxyacetate is sourced from PubChem (CID 121356939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).