4-[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid

C63H86N2O9 — CID 89115100

IUPAC4-[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid
SMILESCOc1ccc(C(OCC2CN(C(=O)CCCCCNC(=O)OC3CC[C@@]4(C)C(=CCC5C4CC[C@@]4(C)C5CC[C@@H]4C(C)CCCC(C)C)C3)CC2OC(=O)CCC(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C63H86N2O9/c1-43(2)17-16-18-44(3)53-30-31-54-52-29-26-49-39-51(34-36-61(49,4)55(52)35-37-62(53,54)5)73-60(70)64-38-15-9-14-23-57(66)65-40-45(56(41-65)74-59(69)33-32-58(67)68)42-72-63(46-19-10-7-11-20-46,47-21-12-8-13-22-47)48-24-27-50(71-6)28-25-48/h7-8,10-13,19-22,24-28,43-45,51-56H,9,14-18,23,29-42H2,1-6H3,(H,64,70)(H,67,68)/t44?,45?,51?,52?,53-,54?,55?,56?,61+,62-/m1/s1
InChIKeyUQSROEMQXZSAGL-XZHNGNNLSA-N
MW1015.39 g/mol
LogP12.94
Rot. Bonds23

About 4-[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid

4-[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid (PubChem CID 89115100) has the molecular formula C63H86N2O9 and a molecular weight of 1015.39 g/mol. Its IUPAC name is 4-[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid
PubChem CID89115100
Molecular FormulaC63H86N2O9
Molecular Weight1015.39 g/mol
Exact Mass1014.63
IUPAC Name4-[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid
SMILESCOc1ccc(C(OCC2CN(C(=O)CCCCCNC(=O)OC3CC[C@@]4(C)C(=CCC5C4CC[C@@]4(C)C5CC[C@@H]4C(C)CCCC(C)C)C3)CC2OC(=O)CCC(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C63H86N2O9/c1-43(2)17-16-18-44(3)53-30-31-54-52-29-26-49-39-51(34-36-61(49,4)55(52)35-37-62(53,54)5)73-60(70)64-38-15-9-14-23-57(66)65-40-45(56(41-65)74-59(69)33-32-58(67)68)42-72-63(46-19-10-7-11-20-46,47-21-12-8-13-22-47)48-24-27-50(71-6)28-25-48/h7-8,10-13,19-22,24-28,43-45,51-56H,9,14-18,23,29-42H2,1-6H3,(H,64,70)(H,67,68)/t44?,45?,51?,52?,53-,54?,55?,56?,61+,62-/m1/s1
InChIKeyUQSROEMQXZSAGL-XZHNGNNLSA-N
XLogP12.94
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.39
LogP ≤ 512.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid with MolForge

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Related Compounds

[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate
CID 163900535
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate
CID 87559527
[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]pyrrolidin-3-yl] 4-(butylamino)-4-oxobutanoate
CID 88562053
15-[bis(4-methoxyphenyl)-phenylmethoxy]-13-hydroxypentadecan-6-one;[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-octylcarbamate
CID 158444736
[(3R,10S,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[4-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxypropyl]phenyl]carbamate
CID 59704279
methyl 6-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoate
CID 135302685
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamate
CID 140837313
4-[[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154929912
4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 137392566
4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 57163942
4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]butylazanium
CID 18335784
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(6-formamidohexyl)carbamate
CID 101033241

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid (CID 89115100) is 4-[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid is COc1ccc(C(OCC2CN(C(=O)CCCCCNC(=O)OC3CC[C@@]4(C)C(=CCC5C4CC[C@@]4(C)C5CC[C@@H]4C(C)CCCC(C)C)C3)CC2OC(=O)CCC(=O)O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid?
The InChIKey is UQSROEMQXZSAGL-XZHNGNNLSA-N. The full InChI is InChI=1S/C63H86N2O9/c1-43(2)17-16-18-44(3)53-30-31-54-52-29-26-49-39-51(34-36-61(49,4)55(52)35-37-62(53,54)5)73-60(70)64-38-15-9-14-23-57(66)65-40-45(56(41-65)74-59(69)33-32-58(67)68)42-72-63(46-19-10-7-11-20-46,47-21-12-8-13-22-47)48-24-27-50(71-6)28-25-48/h7-8,10-13,19-22,24-28,43-45,51-56H,9,14-18,23,29-42H2,1-6H3,(H,64,70)(H,67,68)/t44?,45?,51?,52?,53-,54?,55?,56?,61+,62-/m1/s1.
What are the key properties of 4-[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid?
4-[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 1015.39 g/mol, XLogP of 12.94, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 89115100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).