CID 6331597

C65H80N2NaO14 — CID 6331597

IUPAC—
SMILESCOc1ccc(C(=O)Nc2cc(C(=CCC[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C(C)CCCC(C)C)CC[C@@H]54)C3)c3cc(NC(=O)c4ccc(OC)c(C(=O)O)c4)c(OC)c(C(=O)O)c3)cc(C(=O)O)c2OC)cc1C(=O)O.[Na]
InChIInChI=1S/C65H80N2O14.Na/c1-35(2)12-10-13-36(3)49-20-21-50-44-19-18-42-28-37(24-26-64(42,4)51(44)25-27-65(49,50)5)14-11-15-43(40-31-47(62(74)75)56(80-8)52(33-40)66-58(68)38-16-22-54(78-6)45(29-38)60(70)71)41-32-48(63(76)77)57(81-9)53(34-41)67-59(69)39-17-23-55(79-7)46(30-39)61(72)73;/h15-17,22-23,29-37,42,44,49-51H,10-14,18-21,24-28H2,1-9H3,(H,66,68)(H,67,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77);/t36?,37-,42-,44-,49+,50-,51-,64-,65+;/m0./s1
InChIKeyAMPJULYHTNNVIK-CXFZRNCRSA-N
MW1136.34 g/mol
LogP13.59
Rot. Bonds22

About CID 6331597

CID 6331597 (PubChem CID 6331597) has the molecular formula C65H80N2NaO14 and a molecular weight of 1136.34 g/mol.

Molecular Properties

Compound NameCID 6331597
PubChem CID6331597
Molecular FormulaC65H80N2NaO14
Molecular Weight1136.34 g/mol
Exact Mass1135.55
IUPAC Name—
SMILESCOc1ccc(C(=O)Nc2cc(C(=CCC[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C(C)CCCC(C)C)CC[C@@H]54)C3)c3cc(NC(=O)c4ccc(OC)c(C(=O)O)c4)c(OC)c(C(=O)O)c3)cc(C(=O)O)c2OC)cc1C(=O)O.[Na]
InChIInChI=1S/C65H80N2O14.Na/c1-35(2)12-10-13-36(3)49-20-21-50-44-19-18-42-28-37(24-26-64(42,4)51(44)25-27-65(49,50)5)14-11-15-43(40-31-47(62(74)75)56(80-8)52(33-40)66-58(68)38-16-22-54(78-6)45(29-38)60(70)71)41-32-48(63(76)77)57(81-9)53(34-41)67-59(69)39-17-23-55(79-7)46(30-39)61(72)73;/h15-17,22-23,29-37,42,44,49-51H,10-14,18-21,24-28H2,1-9H3,(H,66,68)(H,67,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77);/t36?,37-,42-,44-,49+,50-,51-,64-,65+;/m0./s1
InChIKeyAMPJULYHTNNVIK-CXFZRNCRSA-N
XLogP13.59
TPSA244.32 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.34
LogP ≤ 513.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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-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
(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
(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
(3S,8R,10S,13R)-3-[(E)-6-[(3S,8R,10S,13R)-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]hex-3-enyl]-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 11969942
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
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
(2S)-2-[3-[(3R,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]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 169090270
[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
[(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
N-[(3S,5S,8S,9R,10S,13R,14S,17S)-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 11877535

Frequently Asked Questions

What is the IUPAC name of CID 6331597?
The IUPAC name of CID 6331597 (CID 6331597) is not available.
What is the SMILES notation for CID 6331597?
The canonical SMILES for CID 6331597 is COc1ccc(C(=O)Nc2cc(C(=CCC[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C(C)CCCC(C)C)CC[C@@H]54)C3)c3cc(NC(=O)c4ccc(OC)c(C(=O)O)c4)c(OC)c(C(=O)O)c3)cc(C(=O)O)c2OC)cc1C(=O)O.[Na].
What is the InChIKey of CID 6331597?
The InChIKey is AMPJULYHTNNVIK-CXFZRNCRSA-N. The full InChI is InChI=1S/C65H80N2O14.Na/c1-35(2)12-10-13-36(3)49-20-21-50-44-19-18-42-28-37(24-26-64(42,4)51(44)25-27-65(49,50)5)14-11-15-43(40-31-47(62(74)75)56(80-8)52(33-40)66-58(68)38-16-22-54(78-6)45(29-38)60(70)71)41-32-48(63(76)77)57(81-9)53(34-41)67-59(69)39-17-23-55(79-7)46(30-39)61(72)73;/h15-17,22-23,29-37,42,44,49-51H,10-14,18-21,24-28H2,1-9H3,(H,66,68)(H,67,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77);/t36?,37-,42-,44-,49+,50-,51-,64-,65+;/m0./s1.
What are the key properties of CID 6331597?
CID 6331597 has a molecular weight of 1136.34 g/mol, XLogP of 13.59, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6331597 is sourced from PubChem (CID 6331597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).