[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

C68H97N3O9 — CID 88562053

IUPAC[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
SMILESCCCCNC(=O)CCC(=O)OC1CN(C(=O)CCCCCNC(=O)OC2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3C(C)CCCC(C)C)C2)CC1C(O)C(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C68H97N3O9/c1-9-10-41-69-61(72)35-36-63(74)80-60-45-71(44-56(60)64(75)68(48-20-13-11-14-21-48,49-23-28-52(77-7)29-24-49)50-25-30-53(78-8)31-26-50)62(73)22-15-12-16-42-70-65(76)79-54-37-39-66(5)51(43-54)27-32-55-58-34-33-57(47(4)19-17-18-46(2)3)67(58,6)40-38-59(55)66/h11,13-14,20-21,23-31,46-47,54-60,64,75H,9-10,12,15-19,22,32-45H2,1-8H3,(H,69,72)(H,70,76)/t47?,54?,55?,56?,57-,58?,59?,60?,64?,66+,67-/m1/s1
InChIKeyGTFFGZJKFHQEKH-TXEGFVNASA-N
MW1100.54 g/mol
LogP13.16
Rot. Bonds26

About [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

[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 (PubChem CID 88562053) has the molecular formula C68H97N3O9 and a molecular weight of 1100.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID88562053
Molecular FormulaC68H97N3O9
Molecular Weight1100.54 g/mol
Exact Mass1099.72
IUPAC Name[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
SMILESCCCCNC(=O)CCC(=O)OC1CN(C(=O)CCCCCNC(=O)OC2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3C(C)CCCC(C)C)C2)CC1C(O)C(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C68H97N3O9/c1-9-10-41-69-61(72)35-36-63(74)80-60-45-71(44-56(60)64(75)68(48-20-13-11-14-21-48,49-23-28-52(77-7)29-24-49)50-25-30-53(78-8)31-26-50)62(73)22-15-12-16-42-70-65(76)79-54-37-39-66(5)51(43-54)27-32-55-58-34-33-57(47(4)19-17-18-46(2)3)67(58,6)40-38-59(55)66/h11,13-14,20-21,23-31,46-47,54-60,64,75H,9-10,12,15-19,22,32-45H2,1-8H3,(H,69,72)(H,70,76)/t47?,54?,55?,56?,57-,58?,59?,60?,64?,66+,67-/m1/s1
InChIKeyGTFFGZJKFHQEKH-TXEGFVNASA-N
XLogP13.16
TPSA152.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.54
LogP ≤ 513.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 [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 with MolForge

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Related Compounds

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
[(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
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
[(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
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
[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-(7-methyloctyl)carbamate;ethane;2-methyltetracosane
CID 171500328
[(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-butanoyl-4-oxopyrrolidin-1-yl)-6-oxohexyl]carbamate
CID 118219400
[(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] N-[2-(4-oxobutanoylamino)ethyl]carbamate
CID 121356938
ethyl 3-[6-[[(3S,10R,13R)-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]oxycarbonylamino]hexanoyl-(2-ethoxy-2-oxoethyl)amino]propanoate
CID 118686444
2-[3-[[(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]propanoylamino]acetic acid
CID 22846193
2-[[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]oxy]-4-oxobutanoyl]amino]acetic acid
CID 77465191
6-[[(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]oxy]-N-heptylhexanamide
CID 118485961

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCNC(=O)CCC(=O)OC1CN(C(=O)CCCCCNC(=O)OC2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3C(C)CCCC(C)C)C2)CC1C(O)C(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of [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?
The InChIKey is GTFFGZJKFHQEKH-TXEGFVNASA-N. The full InChI is InChI=1S/C68H97N3O9/c1-9-10-41-69-61(72)35-36-63(74)80-60-45-71(44-56(60)64(75)68(48-20-13-11-14-21-48,49-23-28-52(77-7)29-24-49)50-25-30-53(78-8)31-26-50)62(73)22-15-12-16-42-70-65(76)79-54-37-39-66(5)51(43-54)27-32-55-58-34-33-57(47(4)19-17-18-46(2)3)67(58,6)40-38-59(55)66/h11,13-14,20-21,23-31,46-47,54-60,64,75H,9-10,12,15-19,22,32-45H2,1-8H3,(H,69,72)(H,70,76)/t47?,54?,55?,56?,57-,58?,59?,60?,64?,66+,67-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 1100.54 g/mol, XLogP of 13.16, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 88562053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).