[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(2-methoxyphenyl)piperazine-1-carboxylate

C37H58N2O5 — CID 122592982

IUPAC[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(2-methoxyphenyl)piperazine-1-carboxylate
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)N4CCN(c5ccccc5OC)CC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C37H58N2O5/c1-6-26-30-23-25(40)13-16-37(30,4)29-14-17-36(3)27(11-12-28(36)33(29)34(26)41)24(2)15-22-44-35(42)39-20-18-38(19-21-39)31-9-7-8-10-32(31)43-5/h7-10,24-30,33-34,40-41H,6,11-23H2,1-5H3/t24-,25-,26-,27-,28+,29+,30+,33+,34-,36-,37-/m1/s1
InChIKeyWUCPSLJNAPMLDF-GFLPIRHLSA-N
MW610.88 g/mol
LogP6.61
Rot. Bonds7

About [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(2-methoxyphenyl)piperazine-1-carboxylate

[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(2-methoxyphenyl)piperazine-1-carboxylate (PubChem CID 122592982) has the molecular formula C37H58N2O5 and a molecular weight of 610.88 g/mol. Its IUPAC name is [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(2-methoxyphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(2-methoxyphenyl)piperazine-1-carboxylate
PubChem CID122592982
Molecular FormulaC37H58N2O5
Molecular Weight610.88 g/mol
Exact Mass610.43
IUPAC Name[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(2-methoxyphenyl)piperazine-1-carboxylate
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)N4CCN(c5ccccc5OC)CC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C37H58N2O5/c1-6-26-30-23-25(40)13-16-37(30,4)29-14-17-36(3)27(11-12-28(36)33(29)34(26)41)24(2)15-22-44-35(42)39-20-18-38(19-21-39)31-9-7-8-10-32(31)43-5/h7-10,24-30,33-34,40-41H,6,11-23H2,1-5H3/t24-,25-,26-,27-,28+,29+,30+,33+,34-,36-,37-/m1/s1
InChIKeyWUCPSLJNAPMLDF-GFLPIRHLSA-N
XLogP6.61
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.88
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(2-methoxyphenyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(2-methoxyphenyl)piperazine-1-carboxylate?
The IUPAC name of [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(2-methoxyphenyl)piperazine-1-carboxylate (CID 122592982) is [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(2-methoxyphenyl)piperazine-1-carboxylate.
What is the SMILES notation for [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(2-methoxyphenyl)piperazine-1-carboxylate?
The canonical SMILES for [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(2-methoxyphenyl)piperazine-1-carboxylate is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)N4CCN(c5ccccc5OC)CC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(2-methoxyphenyl)piperazine-1-carboxylate?
The InChIKey is WUCPSLJNAPMLDF-GFLPIRHLSA-N. The full InChI is InChI=1S/C37H58N2O5/c1-6-26-30-23-25(40)13-16-37(30,4)29-14-17-36(3)27(11-12-28(36)33(29)34(26)41)24(2)15-22-44-35(42)39-20-18-38(19-21-39)31-9-7-8-10-32(31)43-5/h7-10,24-30,33-34,40-41H,6,11-23H2,1-5H3/t24-,25-,26-,27-,28+,29+,30+,33+,34-,36-,37-/m1/s1.
What are the key properties of [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(2-methoxyphenyl)piperazine-1-carboxylate?
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(2-methoxyphenyl)piperazine-1-carboxylate has a molecular weight of 610.88 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(2-methoxyphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 122592982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).