[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

C37H49N3O6 — CID 77137567

IUPAC[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
SMILESCC12CCC(OC(=O)N3CCN(C(=O)NCc4ccccc4)CC3)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O
InChIInChI=1S/C37H49N3O6/c1-35-15-12-28(46-34(43)40-20-18-39(19-21-40)33(42)38-23-25-6-4-3-5-7-25)22-27(35)9-10-31-30(35)13-16-36(2)29(14-17-37(31,36)44)26-8-11-32(41)45-24-26/h3-8,11,24,27-31,44H,9-10,12-23H2,1-2H3,(H,38,42)
InChIKeyNZMIWJDOTKMLRB-UHFFFAOYSA-N
MW631.81 g/mol
LogP5.91
Rot. Bonds4

About [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

[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 (PubChem CID 77137567) has the molecular formula C37H49N3O6 and a molecular weight of 631.81 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID77137567
Molecular FormulaC37H49N3O6
Molecular Weight631.81 g/mol
Exact Mass631.36
IUPAC Name[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
SMILESCC12CCC(OC(=O)N3CCN(C(=O)NCc4ccccc4)CC3)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O
InChIInChI=1S/C37H49N3O6/c1-35-15-12-28(46-34(43)40-20-18-39(19-21-40)33(42)38-23-25-6-4-3-5-7-25)22-27(35)9-10-31-30(35)13-16-36(2)29(14-17-37(31,36)44)26-8-11-32(41)45-24-26/h3-8,11,24,27-31,44H,9-10,12-23H2,1-2H3,(H,38,42)
InChIKeyNZMIWJDOTKMLRB-UHFFFAOYSA-N
XLogP5.91
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.81
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

[(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
[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
[(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
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
N-[(3R,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]pyrrolidine-1-carboxamide
CID 90009535
N-[(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]pyrrolidine-1-carboxamide
CID 90009629
[(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
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one;[(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] 2-methylpropanoate;methane;2-methylpropanoic acid
CID 167701878
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(1-methylpiperidin-4-yl)amino]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 90010110
[(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
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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC12CCC(OC(=O)N3CCN(C(=O)NCc4ccccc4)CC3)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O.
What is the InChIKey of [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?
The InChIKey is NZMIWJDOTKMLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N3O6/c1-35-15-12-28(46-34(43)40-20-18-39(19-21-40)33(42)38-23-25-6-4-3-5-7-25)22-27(35)9-10-31-30(35)13-16-36(2)29(14-17-37(31,36)44)26-8-11-32(41)45-24-26/h3-8,11,24,27-31,44H,9-10,12-23H2,1-2H3,(H,38,42).
What are the key properties of [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?
[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 has a molecular weight of 631.81 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 77137567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).