(3-nitrophenyl)methyl 3-chloro-5-[1-[3-chloro-4-[(3-nitrophenyl)methoxy]-5-[(3-nitrophenyl)methoxycarbonyl]phenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(3-nitrophenyl)methoxy]benzoate

C73H80Cl2N4O14 — CID 500374

IUPAC(3-nitrophenyl)methyl 3-chloro-5-[1-[3-chloro-4-[(3-nitrophenyl)methoxy]-5-[(3-nitrophenyl)methoxycarbonyl]phenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(3-nitrophenyl)methoxy]benzoate
SMILESCC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6cccc([N+](=O)[O-])c6)c(C(=O)OCc6cccc([N+](=O)[O-])c6)c5)c5cc(Cl)c(OCc6cccc([N+](=O)[O-])c6)c(C(=O)OCc6cccc([N+](=O)[O-])c6)c5)CCC4(C)C3CCC12C
InChIInChI=1S/C73H80Cl2N4O14/c1-45(2)12-6-13-46(3)63-26-27-64-60-25-24-54-32-47(28-30-72(54,4)65(60)29-31-73(63,64)5)14-11-23-59(52-37-61(70(80)92-43-50-17-9-21-57(35-50)78(86)87)68(66(74)39-52)90-41-48-15-7-19-55(33-48)76(82)83)53-38-62(71(81)93-44-51-18-10-22-58(36-51)79(88)89)69(67(75)40-53)91-42-49-16-8-20-56(34-49)77(84)85/h7-10,15-23,33-40,45-47,54,60,63-65H,6,11-14,24-32,41-44H2,1-5H3
InChIKeyTXAXWIGSNPPOOV-UHFFFAOYSA-N
MW1308.36 g/mol
LogP19.45
Rot. Bonds26

About (3-nitrophenyl)methyl 3-chloro-5-[1-[3-chloro-4-[(3-nitrophenyl)methoxy]-5-[(3-nitrophenyl)methoxycarbonyl]phenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(3-nitrophenyl)methoxy]benzoate

(3-nitrophenyl)methyl 3-chloro-5-[1-[3-chloro-4-[(3-nitrophenyl)methoxy]-5-[(3-nitrophenyl)methoxycarbonyl]phenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(3-nitrophenyl)methoxy]benzoate (PubChem CID 500374) has the molecular formula C73H80Cl2N4O14 and a molecular weight of 1308.36 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 3-chloro-5-[1-[3-chloro-4-[(3-nitrophenyl)methoxy]-5-[(3-nitrophenyl)methoxycarbonyl]phenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(3-nitrophenyl)methoxy]benzoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 3-chloro-5-[1-[3-chloro-4-[(3-nitrophenyl)methoxy]-5-[(3-nitrophenyl)methoxycarbonyl]phenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(3-nitrophenyl)methoxy]benzoate
PubChem CID500374
Molecular FormulaC73H80Cl2N4O14
Molecular Weight1308.36 g/mol
Exact Mass1306.50
IUPAC Name(3-nitrophenyl)methyl 3-chloro-5-[1-[3-chloro-4-[(3-nitrophenyl)methoxy]-5-[(3-nitrophenyl)methoxycarbonyl]phenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(3-nitrophenyl)methoxy]benzoate
SMILESCC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6cccc([N+](=O)[O-])c6)c(C(=O)OCc6cccc([N+](=O)[O-])c6)c5)c5cc(Cl)c(OCc6cccc([N+](=O)[O-])c6)c(C(=O)OCc6cccc([N+](=O)[O-])c6)c5)CCC4(C)C3CCC12C
InChIInChI=1S/C73H80Cl2N4O14/c1-45(2)12-6-13-46(3)63-26-27-64-60-25-24-54-32-47(28-30-72(54,4)65(60)29-31-73(63,64)5)14-11-23-59(52-37-61(70(80)92-43-50-17-9-21-57(35-50)78(86)87)68(66(74)39-52)90-41-48-15-7-19-55(33-48)76(82)83)53-38-62(71(81)93-44-51-18-10-22-58(36-51)79(88)89)69(67(75)40-53)91-42-49-16-8-20-56(34-49)77(84)85/h7-10,15-23,33-40,45-47,54,60,63-65H,6,11-14,24-32,41-44H2,1-5H3
InChIKeyTXAXWIGSNPPOOV-UHFFFAOYSA-N
XLogP19.45
TPSA243.62 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.36
LogP ≤ 519.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3-nitrophenyl)methyl 3-chloro-5-[1-[3-chloro-4-[(3-nitrophenyl)methoxy]-5-[(3-nitrophenyl)methoxycarbonyl]phenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(3-nitrophenyl)methoxy]benzoate with MolForge

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Related Compounds

(4-nitrophenyl)methyl 3-chloro-5-[1-[3-chloro-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonyl]phenyl]-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(4-nitrophenyl)methoxy]benzoate
CID 22210322
methyl 3-chloro-5-[1-[3-chloro-5-methoxycarbonyl-4-[[4-(2-methoxycarbonylphenyl)phenyl]methoxy]phenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[[4-(2-methoxycarbonylphenyl)phenyl]methoxy]benzoate
CID 10677898
5-[1-[3-carboxy-5-chloro-4-(2-methylpropanoyloxy)phenyl]-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-(2-methylpropanoyloxy)benzoic acid
CID 3005810
3-bromo-5-[1-(3-bromo-5-carboxy-4-hydroxyphenyl)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-hydroxybenzoic acid
CID 22210483
ditert-butyl (2S)-2-[[5-[1-[3-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyl]-5-chloro-4-hydroxyphenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-hydroxybenzoyl]amino]butanedioate
CID 10843984
CID 6331597
CID 6331597
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-dinitrobenzoate
CID 101176915
5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-3-[[(3S,5S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxoprop-1-enyl]-3-chloro-2-hydroxybenzoic acid
CID 10373074
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate
CID 14926856
2-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 169094185
methyl (8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 141268287
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-aminobenzoate
CID 168664953

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 3-chloro-5-[1-[3-chloro-4-[(3-nitrophenyl)methoxy]-5-[(3-nitrophenyl)methoxycarbonyl]phenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(3-nitrophenyl)methoxy]benzoate?
The IUPAC name of (3-nitrophenyl)methyl 3-chloro-5-[1-[3-chloro-4-[(3-nitrophenyl)methoxy]-5-[(3-nitrophenyl)methoxycarbonyl]phenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(3-nitrophenyl)methoxy]benzoate (CID 500374) is (3-nitrophenyl)methyl 3-chloro-5-[1-[3-chloro-4-[(3-nitrophenyl)methoxy]-5-[(3-nitrophenyl)methoxycarbonyl]phenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(3-nitrophenyl)methoxy]benzoate.
What is the SMILES notation for (3-nitrophenyl)methyl 3-chloro-5-[1-[3-chloro-4-[(3-nitrophenyl)methoxy]-5-[(3-nitrophenyl)methoxycarbonyl]phenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(3-nitrophenyl)methoxy]benzoate?
The canonical SMILES for (3-nitrophenyl)methyl 3-chloro-5-[1-[3-chloro-4-[(3-nitrophenyl)methoxy]-5-[(3-nitrophenyl)methoxycarbonyl]phenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(3-nitrophenyl)methoxy]benzoate is CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6cccc([N+](=O)[O-])c6)c(C(=O)OCc6cccc([N+](=O)[O-])c6)c5)c5cc(Cl)c(OCc6cccc([N+](=O)[O-])c6)c(C(=O)OCc6cccc([N+](=O)[O-])c6)c5)CCC4(C)C3CCC12C.
What is the InChIKey of (3-nitrophenyl)methyl 3-chloro-5-[1-[3-chloro-4-[(3-nitrophenyl)methoxy]-5-[(3-nitrophenyl)methoxycarbonyl]phenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(3-nitrophenyl)methoxy]benzoate?
The InChIKey is TXAXWIGSNPPOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H80Cl2N4O14/c1-45(2)12-6-13-46(3)63-26-27-64-60-25-24-54-32-47(28-30-72(54,4)65(60)29-31-73(63,64)5)14-11-23-59(52-37-61(70(80)92-43-50-17-9-21-57(35-50)78(86)87)68(66(74)39-52)90-41-48-15-7-19-55(33-48)76(82)83)53-38-62(71(81)93-44-51-18-10-22-58(36-51)79(88)89)69(67(75)40-53)91-42-49-16-8-20-56(34-49)77(84)85/h7-10,15-23,33-40,45-47,54,60,63-65H,6,11-14,24-32,41-44H2,1-5H3.
What are the key properties of (3-nitrophenyl)methyl 3-chloro-5-[1-[3-chloro-4-[(3-nitrophenyl)methoxy]-5-[(3-nitrophenyl)methoxycarbonyl]phenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(3-nitrophenyl)methoxy]benzoate?
(3-nitrophenyl)methyl 3-chloro-5-[1-[3-chloro-4-[(3-nitrophenyl)methoxy]-5-[(3-nitrophenyl)methoxycarbonyl]phenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(3-nitrophenyl)methoxy]benzoate has a molecular weight of 1308.36 g/mol, XLogP of 19.45, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 3-chloro-5-[1-[3-chloro-4-[(3-nitrophenyl)methoxy]-5-[(3-nitrophenyl)methoxycarbonyl]phenyl]-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-[(3-nitrophenyl)methoxy]benzoate is sourced from PubChem (CID 500374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).