ethyl 2-[(5S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate

C32H46O3 — CID 162913509

IUPACethyl 2-[(5S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=CC[C@]2(C)[C@@H](CC[C@@H]3[C@H]4CC[C@H](OCc5ccccc5)[C@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C32H46O3/c1-6-34-29(33)30(2,3)23-16-18-31(4)24(20-23)12-13-25-26-14-15-28(32(26,5)19-17-27(25)31)35-21-22-10-8-7-9-11-22/h7-11,16,24-28H,6,12-15,17-21H2,1-5H3/t24-,25+,26+,27-,28-,31+,32+/m0/s1
InChIKeyIBVFQPADUBNBIW-FUDMJZOLSA-N
MW478.72 g/mol
LogP7.74
Rot. Bonds6

About ethyl 2-[(5S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate

ethyl 2-[(5S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate (PubChem CID 162913509) has the molecular formula C32H46O3 and a molecular weight of 478.72 g/mol. Its IUPAC name is ethyl 2-[(5S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(5S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate
PubChem CID162913509
Molecular FormulaC32H46O3
Molecular Weight478.72 g/mol
Exact Mass478.34
IUPAC Nameethyl 2-[(5S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1=CC[C@]2(C)[C@@H](CC[C@@H]3[C@H]4CC[C@H](OCc5ccccc5)[C@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C32H46O3/c1-6-34-29(33)30(2,3)23-16-18-31(4)24(20-23)12-13-25-26-14-15-28(32(26,5)19-17-27(25)31)35-21-22-10-8-7-9-11-22/h7-11,16,24-28H,6,12-15,17-21H2,1-5H3/t24-,25+,26+,27-,28-,31+,32+/m0/s1
InChIKeyIBVFQPADUBNBIW-FUDMJZOLSA-N
XLogP7.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[(5S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate with MolForge

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Related Compounds

ethyl 2-[(5S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate
CID 162913508
ethyl 2-[(5S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate
CID 162913511
(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 11868900
(3S,5S,8S,9S,10S,13S,14R,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868913
[(5S,8S,9R,10S,13S,14R,17R)-3-ethyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124768861
[(8R,9S,10S,13S,14S,17S)-3-(methoxycarbamoyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 15485982
(5S,8R,9S,10S,13S,14S,17S)-17-ethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 170413671
[(3S,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxymethanol
CID 70072648
(3S,5S,10S,13S)-10,13-dimethyl-3-phenylmethoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2754169
2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 11868735
[(5R,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11867727
[(5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11872176

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(5S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate (CID 162913509) is ethyl 2-[(5S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(5S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(5S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)C1=CC[C@]2(C)[C@@H](CC[C@@H]3[C@H]4CC[C@H](OCc5ccccc5)[C@]4(C)CC[C@@H]32)C1.
What is the InChIKey of ethyl 2-[(5S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate?
The InChIKey is IBVFQPADUBNBIW-FUDMJZOLSA-N. The full InChI is InChI=1S/C32H46O3/c1-6-34-29(33)30(2,3)23-16-18-31(4)24(20-23)12-13-25-26-14-15-28(32(26,5)19-17-27(25)31)35-21-22-10-8-7-9-11-22/h7-11,16,24-28H,6,12-15,17-21H2,1-5H3/t24-,25+,26+,27-,28-,31+,32+/m0/s1.
What are the key properties of ethyl 2-[(5S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate?
ethyl 2-[(5S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate has a molecular weight of 478.72 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-phenylmethoxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoate is sourced from PubChem (CID 162913509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).