trans-ethyl (1R,2R)-3-[(8R,9S,13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-2-phenylcyclobutane-1-carboxylate

C31H36O3 — CID 166441814

IUPACtrans-ethyl (1R,2R)-3-[(8R,9S,13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-2-phenylcyclobutane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC(c2ccc3c(c2)CC[C@H]2C4CCC(=O)[C@@]4(C)CC[C@H]32)[C@H]1c1ccccc1
InChIInChI=1S/C31H36O3/c1-3-34-30(33)26-18-25(29(26)19-7-5-4-6-8-19)21-9-11-22-20(17-21)10-12-24-23(22)15-16-31(2)27(24)13-14-28(31)32/h4-9,11,17,23-27,29H,3,10,12-16,18H2,1-2H3/t23-,24-,25?,26-,27?,29-,31+/m1/s1
InChIKeyWCOADVZSENVRHO-RAEOFOSGSA-N
MW456.63 g/mol
LogP6.56
Rot. Bonds4

About trans-ethyl (1R,2R)-3-[(8R,9S,13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-2-phenylcyclobutane-1-carboxylate

trans-ethyl (1R,2R)-3-[(8R,9S,13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-2-phenylcyclobutane-1-carboxylate (PubChem CID 166441814) has the molecular formula C31H36O3 and a molecular weight of 456.63 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-3-[(8R,9S,13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-2-phenylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-3-[(8R,9S,13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-2-phenylcyclobutane-1-carboxylate
PubChem CID166441814
Molecular FormulaC31H36O3
Molecular Weight456.63 g/mol
Exact Mass456.27
IUPAC Nametrans-ethyl (1R,2R)-3-[(8R,9S,13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-2-phenylcyclobutane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC(c2ccc3c(c2)CC[C@H]2C4CCC(=O)[C@@]4(C)CC[C@H]32)[C@H]1c1ccccc1
InChIInChI=1S/C31H36O3/c1-3-34-30(33)26-18-25(29(26)19-7-5-4-6-8-19)21-9-11-22-20(17-21)10-12-24-23(22)15-16-31(2)27(24)13-14-28(31)32/h4-9,11,17,23-27,29H,3,10,12-16,18H2,1-2H3/t23-,24-,25?,26-,27?,29-,31+/m1/s1
InChIKeyWCOADVZSENVRHO-RAEOFOSGSA-N
XLogP6.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze trans-ethyl (1R,2R)-3-[(8R,9S,13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-2-phenylcyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-3-[(8R,9S,13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-2-phenylcyclobutane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-3-[(8R,9S,13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-2-phenylcyclobutane-1-carboxylate (CID 166441814) is trans-ethyl (1R,2R)-3-[(8R,9S,13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-2-phenylcyclobutane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-3-[(8R,9S,13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-2-phenylcyclobutane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-3-[(8R,9S,13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-2-phenylcyclobutane-1-carboxylate is CCOC(=O)[C@@H]1CC(c2ccc3c(c2)CC[C@H]2C4CCC(=O)[C@@]4(C)CC[C@H]32)[C@H]1c1ccccc1.
What is the InChIKey of trans-ethyl (1R,2R)-3-[(8R,9S,13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-2-phenylcyclobutane-1-carboxylate?
The InChIKey is WCOADVZSENVRHO-RAEOFOSGSA-N. The full InChI is InChI=1S/C31H36O3/c1-3-34-30(33)26-18-25(29(26)19-7-5-4-6-8-19)21-9-11-22-20(17-21)10-12-24-23(22)15-16-31(2)27(24)13-14-28(31)32/h4-9,11,17,23-27,29H,3,10,12-16,18H2,1-2H3/t23-,24-,25?,26-,27?,29-,31+/m1/s1.
What are the key properties of trans-ethyl (1R,2R)-3-[(8R,9S,13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-2-phenylcyclobutane-1-carboxylate?
trans-ethyl (1R,2R)-3-[(8R,9S,13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-2-phenylcyclobutane-1-carboxylate has a molecular weight of 456.63 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-3-[(8R,9S,13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-2-phenylcyclobutane-1-carboxylate is sourced from PubChem (CID 166441814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).