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

C37H54N2O6 — CID 162139936

IUPAC[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(2-cyclohexylacetyl)piperazine-1-carboxylate
SMILESC[C@]12CC[C@H](OC(=O)N3CCN(C(=O)CC4CCCCC4)CC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C37H54N2O6/c1-35-15-12-28(45-34(42)39-20-18-38(19-21-39)32(40)22-25-6-4-3-5-7-25)23-27(35)9-10-31-30(35)13-16-36(2)29(14-17-37(31,36)43)26-8-11-33(41)44-24-26/h8,11,24-25,27-31,43H,3-7,9-10,12-23H2,1-2H3/t27-,28+,29-,30+,31-,35+,36-,37+/m1/s1
InChIKeyZJUHJPVFGNCGOX-VZMWZHMPSA-N
MW622.85 g/mol
LogP6.50
Rot. Bonds4

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

[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(2-cyclohexylacetyl)piperazine-1-carboxylate (PubChem CID 162139936) has the molecular formula C37H54N2O6 and a molecular weight of 622.85 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(2-cyclohexylacetyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(2-cyclohexylacetyl)piperazine-1-carboxylate
PubChem CID162139936
Molecular FormulaC37H54N2O6
Molecular Weight622.85 g/mol
Exact Mass622.40
IUPAC Name[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(2-cyclohexylacetyl)piperazine-1-carboxylate
SMILESC[C@]12CC[C@H](OC(=O)N3CCN(C(=O)CC4CCCCC4)CC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C37H54N2O6/c1-35-15-12-28(45-34(42)39-20-18-38(19-21-39)32(40)22-25-6-4-3-5-7-25)23-27(35)9-10-31-30(35)13-16-36(2)29(14-17-37(31,36)43)26-8-11-33(41)44-24-26/h8,11,24-25,27-31,43H,3-7,9-10,12-23H2,1-2H3/t27-,28+,29-,30+,31-,35+,36-,37+/m1/s1
InChIKeyZJUHJPVFGNCGOX-VZMWZHMPSA-N
XLogP6.50
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.85
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(2-cyclohexylacetyl)piperazine-1-carboxylate with MolForge

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Related Compounds

[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] morpholine-4-carboxylate
CID 78023242
[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(2-ethoxy-2-oxoacetyl)piperazine-1-carboxylate
CID 77136491
[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(benzylcarbamoyl)piperazine-1-carboxylate
CID 77137567
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] carbamate
CID 141476515
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(3-ethoxybut-3-enylcarbamoyl)piperazine-1-carboxylate
CID 66548518
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate
CID 53308212
6-[[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid
CID 5315527
[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 4-methylpiperazine-1-carboxylate
CID 88850181
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[1-(dicyclopentyloxyphosphorylmethyl)piperidin-4-yl]carbamate
CID 176802574
[(3S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 3085068
ethyl [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl carbonate
CID 58392949
sodium [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 86278241

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(2-cyclohexylacetyl)piperazine-1-carboxylate?
The IUPAC name of [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(2-cyclohexylacetyl)piperazine-1-carboxylate (CID 162139936) is [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(2-cyclohexylacetyl)piperazine-1-carboxylate.
What is the SMILES notation for [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(2-cyclohexylacetyl)piperazine-1-carboxylate?
The canonical SMILES for [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(2-cyclohexylacetyl)piperazine-1-carboxylate is C[C@]12CC[C@H](OC(=O)N3CCN(C(=O)CC4CCCCC4)CC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.
What is the InChIKey of [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(2-cyclohexylacetyl)piperazine-1-carboxylate?
The InChIKey is ZJUHJPVFGNCGOX-VZMWZHMPSA-N. The full InChI is InChI=1S/C37H54N2O6/c1-35-15-12-28(45-34(42)39-20-18-38(19-21-39)32(40)22-25-6-4-3-5-7-25)23-27(35)9-10-31-30(35)13-16-36(2)29(14-17-37(31,36)43)26-8-11-33(41)44-24-26/h8,11,24-25,27-31,43H,3-7,9-10,12-23H2,1-2H3/t27-,28+,29-,30+,31-,35+,36-,37+/m1/s1.
What are the key properties of [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(2-cyclohexylacetyl)piperazine-1-carboxylate?
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(2-cyclohexylacetyl)piperazine-1-carboxylate has a molecular weight of 622.85 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(2-cyclohexylacetyl)piperazine-1-carboxylate is sourced from PubChem (CID 162139936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).