disodium;5-[1-[3-carboxylato-5-chloro-4-[(2-nitrophenyl)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]-3-chloro-2-[(2-nitrophenyl)methoxy]benzoate

C59H68Cl2N2Na2O10 — CID 10558084

IUPACdisodium;5-[1-[3-carboxylato-5-chloro-4-[(2-nitrophenyl)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]-3-chloro-2-[(2-nitrophenyl)methoxy]benzoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(OCc6ccccc6[N+](=O)[O-])c(C(=O)[O-])c5)c5cc(Cl)c(OCc6ccccc6[N+](=O)[O-])c(C(=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+]
InChIInChI=1S/C59H70Cl2N2O10.2Na/c1-35(2)12-10-13-36(3)47-22-23-48-44-21-20-42-28-37(24-26-58(42,4)49(44)25-27-59(47,48)5)14-11-17-43(40-29-45(56(64)65)54(50(60)31-40)72-33-38-15-6-8-18-52(38)62(68)69)41-30-46(57(66)67)55(51(61)32-41)73-34-39-16-7-9-19-53(39)63(70)71;;/h6-9,15-19,29-32,35-37,42,44,47-49H,10-14,20-28,33-34H2,1-5H3,(H,64,65)(H,66,67);;/q;2*+1/p-2/t36-,37+,42?,44+,47-,48+,49+,58+,59-;;/m1../s1
InChIKeyJXZYNKYYDUHPHT-QSAMBJRVSA-L
MW1082.08 g/mol
LogP7.65
Rot. Bonds20

About disodium;5-[1-[3-carboxylato-5-chloro-4-[(2-nitrophenyl)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]-3-chloro-2-[(2-nitrophenyl)methoxy]benzoate

disodium;5-[1-[3-carboxylato-5-chloro-4-[(2-nitrophenyl)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]-3-chloro-2-[(2-nitrophenyl)methoxy]benzoate (PubChem CID 10558084) has the molecular formula C59H68Cl2N2Na2O10 and a molecular weight of 1082.08 g/mol. Its IUPAC name is disodium;5-[1-[3-carboxylato-5-chloro-4-[(2-nitrophenyl)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]-3-chloro-2-[(2-nitrophenyl)methoxy]benzoate.

Molecular Properties

Compound Namedisodium;5-[1-[3-carboxylato-5-chloro-4-[(2-nitrophenyl)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]-3-chloro-2-[(2-nitrophenyl)methoxy]benzoate
PubChem CID10558084
Molecular FormulaC59H68Cl2N2Na2O10
Molecular Weight1082.08 g/mol
Exact Mass1080.40
IUPAC Namedisodium;5-[1-[3-carboxylato-5-chloro-4-[(2-nitrophenyl)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]-3-chloro-2-[(2-nitrophenyl)methoxy]benzoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(OCc6ccccc6[N+](=O)[O-])c(C(=O)[O-])c5)c5cc(Cl)c(OCc6ccccc6[N+](=O)[O-])c(C(=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+]
InChIInChI=1S/C59H70Cl2N2O10.2Na/c1-35(2)12-10-13-36(3)47-22-23-48-44-21-20-42-28-37(24-26-58(42,4)49(44)25-27-59(47,48)5)14-11-17-43(40-29-45(56(64)65)54(50(60)31-40)72-33-38-15-6-8-18-52(38)62(68)69)41-30-46(57(66)67)55(51(61)32-41)73-34-39-16-7-9-19-53(39)63(70)71;;/h6-9,15-19,29-32,35-37,42,44,47-49H,10-14,20-28,33-34H2,1-5H3,(H,64,65)(H,66,67);;/q;2*+1/p-2/t36-,37+,42?,44+,47-,48+,49+,58+,59-;;/m1../s1
InChIKeyJXZYNKYYDUHPHT-QSAMBJRVSA-L
XLogP7.65
TPSA185.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.08
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze disodium;5-[1-[3-carboxylato-5-chloro-4-[(2-nitrophenyl)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]-3-chloro-2-[(2-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
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
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-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]-2-methoxybenzoate
CID 10440471
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-[(3S,8R,10S,13R,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-methoxybenzoate
CID 11969926
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
(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 11475588
10,13-dimethyl-17-(6-methylheptan-2-yl)-3-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 3571935
14,18-dimethyl-19-(6-methylheptan-2-yl)-11-nitrohexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene
CID 635737
[(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] 2-benzoylbenzoate
CID 10746095
(3S,5S,8R,14S)-3-ethyl-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
CID 59180767
5-[4-[(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]-1-(6-sulfonaphthalen-1-yl)butyl]naphthalene-2-sulfonic acid
CID 165344114

Frequently Asked Questions

What is the IUPAC name of disodium;5-[1-[3-carboxylato-5-chloro-4-[(2-nitrophenyl)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]-3-chloro-2-[(2-nitrophenyl)methoxy]benzoate?
The IUPAC name of disodium;5-[1-[3-carboxylato-5-chloro-4-[(2-nitrophenyl)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]-3-chloro-2-[(2-nitrophenyl)methoxy]benzoate (CID 10558084) is disodium;5-[1-[3-carboxylato-5-chloro-4-[(2-nitrophenyl)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]-3-chloro-2-[(2-nitrophenyl)methoxy]benzoate.
What is the SMILES notation for disodium;5-[1-[3-carboxylato-5-chloro-4-[(2-nitrophenyl)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]-3-chloro-2-[(2-nitrophenyl)methoxy]benzoate?
The canonical SMILES for disodium;5-[1-[3-carboxylato-5-chloro-4-[(2-nitrophenyl)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]-3-chloro-2-[(2-nitrophenyl)methoxy]benzoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(OCc6ccccc6[N+](=O)[O-])c(C(=O)[O-])c5)c5cc(Cl)c(OCc6ccccc6[N+](=O)[O-])c(C(=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].
What is the InChIKey of disodium;5-[1-[3-carboxylato-5-chloro-4-[(2-nitrophenyl)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]-3-chloro-2-[(2-nitrophenyl)methoxy]benzoate?
The InChIKey is JXZYNKYYDUHPHT-QSAMBJRVSA-L. The full InChI is InChI=1S/C59H70Cl2N2O10.2Na/c1-35(2)12-10-13-36(3)47-22-23-48-44-21-20-42-28-37(24-26-58(42,4)49(44)25-27-59(47,48)5)14-11-17-43(40-29-45(56(64)65)54(50(60)31-40)72-33-38-15-6-8-18-52(38)62(68)69)41-30-46(57(66)67)55(51(61)32-41)73-34-39-16-7-9-19-53(39)63(70)71;;/h6-9,15-19,29-32,35-37,42,44,47-49H,10-14,20-28,33-34H2,1-5H3,(H,64,65)(H,66,67);;/q;2*+1/p-2/t36-,37+,42?,44+,47-,48+,49+,58+,59-;;/m1../s1.
What are the key properties of disodium;5-[1-[3-carboxylato-5-chloro-4-[(2-nitrophenyl)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]-3-chloro-2-[(2-nitrophenyl)methoxy]benzoate?
disodium;5-[1-[3-carboxylato-5-chloro-4-[(2-nitrophenyl)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]-3-chloro-2-[(2-nitrophenyl)methoxy]benzoate has a molecular weight of 1082.08 g/mol, XLogP of 7.65, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[1-[3-carboxylato-5-chloro-4-[(2-nitrophenyl)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]-3-chloro-2-[(2-nitrophenyl)methoxy]benzoate is sourced from PubChem (CID 10558084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).