[(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-17-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

C41H57NO4 — CID 18667010

IUPAC[(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-17-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESCCCCN(C)C(=O)CCCCCCCCCCC1CC2=C(C=C=C(OC(=O)c3ccccc3)C2)C2CC[C@]3(C)C(=O)CCC3C12
InChIInChI=1S/C41H57NO4/c1-4-5-27-42(3)38(44)20-16-11-9-7-6-8-10-13-19-31-28-32-29-33(46-40(45)30-17-14-12-15-18-30)21-22-34(32)35-25-26-41(2)36(39(31)35)23-24-37(41)43/h12,14-15,17-18,22,31,35-36,39H,4-11,13,16,19-20,23-29H2,1-3H3/t31?,35?,36?,39?,41-/m0/s1
InChIKeyGGVMKSXYCFNRMK-UJIRVDMGSA-N
MW627.91 g/mol
LogP9.77
Rot. Bonds16

About [(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-17-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-17-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 18667010) has the molecular formula C41H57NO4 and a molecular weight of 627.91 g/mol. Its IUPAC name is [(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-17-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-17-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID18667010
Molecular FormulaC41H57NO4
Molecular Weight627.91 g/mol
Exact Mass627.43
IUPAC Name[(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-17-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESCCCCN(C)C(=O)CCCCCCCCCCC1CC2=C(C=C=C(OC(=O)c3ccccc3)C2)C2CC[C@]3(C)C(=O)CCC3C12
InChIInChI=1S/C41H57NO4/c1-4-5-27-42(3)38(44)20-16-11-9-7-6-8-10-13-19-31-28-32-29-33(46-40(45)30-17-14-12-15-18-30)21-22-34(32)35-25-26-41(2)36(39(31)35)23-24-37(41)43/h12,14-15,17-18,22,31,35-36,39H,4-11,13,16,19-20,23-29H2,1-3H3/t31?,35?,36?,39?,41-/m0/s1
InChIKeyGGVMKSXYCFNRMK-UJIRVDMGSA-N
XLogP9.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.91
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-(piperidine-1-carbonyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 54764958
(13S,17S)-17-[di(propan-2-yl)carbamoyl]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 44385179
benzyl (2S)-5-(dimethylamino)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 118722466
4-[[1-(2,2-dicyclohexylacetyl)piperidin-4-ylidene]methyl]benzoic acid;[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 44342567
benzyl (2S)-6-methyl-2-[(2E,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]-3-oxo-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate
CID 118722470
o-Acetyl-N-cbz-16-oxo-dihydro-solasodine
CID 604692
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 20639049
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-12-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 20639051
[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-7,12-bis[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 20639052
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(dioctylamino)-5-oxopentan-2-yl]-10,13-dimethyl-3-[[4-(2,2,2-trifluoroacetyl)phenyl]methoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 20639053
15alpha-(4-Morpholin-4-yl-4-oxobutyl)-17,17-difluoro-estra-1(10),2,4-triene-3-carboxylic acid butyl ester
CID 69232892
Carbonate ionophore VII
CID 99649076

Frequently Asked Questions

What is the IUPAC name of [(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-17-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-17-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 18667010) is [(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-17-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-17-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-17-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is CCCCN(C)C(=O)CCCCCCCCCCC1CC2=C(C=C=C(OC(=O)c3ccccc3)C2)C2CC[C@]3(C)C(=O)CCC3C12.
What is the InChIKey of [(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-17-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is GGVMKSXYCFNRMK-UJIRVDMGSA-N. The full InChI is InChI=1S/C41H57NO4/c1-4-5-27-42(3)38(44)20-16-11-9-7-6-8-10-13-19-31-28-32-29-33(46-40(45)30-17-14-12-15-18-30)21-22-34(32)35-25-26-41(2)36(39(31)35)23-24-37(41)43/h12,14-15,17-18,22,31,35-36,39H,4-11,13,16,19-20,23-29H2,1-3H3/t31?,35?,36?,39?,41-/m0/s1.
What are the key properties of [(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-17-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
[(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-17-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 627.91 g/mol, XLogP of 9.77, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-17-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 18667010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).