CID 159492989

C66H101Cl3IN2NaO9Si — CID 159492989

IUPAC—
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOc4ncc(C(=O)O)cc4Cl)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1[C@@H](O[Si](C)(C)C)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOc4ncc(C(=O)[O-])cc4Cl)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.ClI.[Na+]
InChIInChI=1S/C35H56ClNO4Si.C31H46ClNO5.ClI.Na/c1-9-24-28-18-21(2)12-15-35(28,5)27-13-16-34(4)25(10-11-26(34)30(27)31(24)41-42(6,7)8)22(3)14-17-40-32-29(36)19-23(20-37-32)33(38)39;1-5-20-24-15-19(34)8-11-31(24,4)23-9-12-30(3)21(6-7-22(30)26(23)27(20)35)17(2)10-13-38-28-25(32)14-18(16-33-28)29(36)37;1-2;/h19-22,24-28,30-31H,9-18H2,1-8H3,(H,38,39);14,16-17,19-24,26-27,34-35H,5-13,15H2,1-4H3,(H,36,37);;/q;;;+1/p-1/t21-,22-,24-,25-,26+,27+,28+,30+,31-,34-,35-;17-,19-,20-,21-,22+,23+,24+,26+,27-,30-,31-;;/m11../s1
InChIKeyLYKVIULDTDDUIO-WVADRSBJSA-M
MW1350.88 g/mol
LogP13.31
Rot. Bonds16

About CID 159492989

CID 159492989 (PubChem CID 159492989) has the molecular formula C66H101Cl3IN2NaO9Si and a molecular weight of 1350.88 g/mol.

Molecular Properties

Compound NameCID 159492989
PubChem CID159492989
Molecular FormulaC66H101Cl3IN2NaO9Si
Molecular Weight1350.88 g/mol
Exact Mass1348.53
IUPAC Name—
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOc4ncc(C(=O)O)cc4Cl)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1[C@@H](O[Si](C)(C)C)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOc4ncc(C(=O)[O-])cc4Cl)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.ClI.[Na+]
InChIInChI=1S/C35H56ClNO4Si.C31H46ClNO5.ClI.Na/c1-9-24-28-18-21(2)12-15-35(28,5)27-13-16-34(4)25(10-11-26(34)30(27)31(24)41-42(6,7)8)22(3)14-17-40-32-29(36)19-23(20-37-32)33(38)39;1-5-20-24-15-19(34)8-11-31(24,4)23-9-12-30(3)21(6-7-22(30)26(23)27(20)35)17(2)10-13-38-28-25(32)14-18(16-33-28)29(36)37;1-2;/h19-22,24-28,30-31H,9-18H2,1-8H3,(H,38,39);14,16-17,19-24,26-27,34-35H,5-13,15H2,1-4H3,(H,36,37);;/q;;;+1/p-1/t21-,22-,24-,25-,26+,27+,28+,30+,31-,34-,35-;17-,19-,20-,21-,22+,23+,24+,26+,27-,30-,31-;;/m11../s1
InChIKeyLYKVIULDTDDUIO-WVADRSBJSA-M
XLogP13.31
TPSA171.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001350.88
LogP ≤ 513.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze CID 159492989 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-6-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]pyridine-3-carboxylic acid
CID 157198239
7-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]quinoline-3-carboxylic acid
CID 153294524
(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol
CID 158297934
3-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl sulfate
CID 59766601
propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(3R)-3-[(3R,6R,7R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]-phenoxyphosphoryl]-2-methylpropanoate
CID 158420249
5-[(3R)-3-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 134319336
[(3R)-3-[(3R,6R,7R,8R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] carbamate
CID 122596527
(4R)-4-[(6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 25217836
(4R)-4-[(3R,6R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 130449914
[(3R)-3-[(3R,6R,7R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 122596521
sodium;3-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl hydrogen sulfate;methane
CID 158632704
[(3R)-3-[(3R,6R,7R,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 122596756

Frequently Asked Questions

What is the IUPAC name of CID 159492989?
The IUPAC name of CID 159492989 (CID 159492989) is not available.
What is the SMILES notation for CID 159492989?
The canonical SMILES for CID 159492989 is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOc4ncc(C(=O)O)cc4Cl)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.CC[C@H]1[C@@H](O[Si](C)(C)C)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOc4ncc(C(=O)[O-])cc4Cl)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.ClI.[Na+].
What is the InChIKey of CID 159492989?
The InChIKey is LYKVIULDTDDUIO-WVADRSBJSA-M. The full InChI is InChI=1S/C35H56ClNO4Si.C31H46ClNO5.ClI.Na/c1-9-24-28-18-21(2)12-15-35(28,5)27-13-16-34(4)25(10-11-26(34)30(27)31(24)41-42(6,7)8)22(3)14-17-40-32-29(36)19-23(20-37-32)33(38)39;1-5-20-24-15-19(34)8-11-31(24,4)23-9-12-30(3)21(6-7-22(30)26(23)27(20)35)17(2)10-13-38-28-25(32)14-18(16-33-28)29(36)37;1-2;/h19-22,24-28,30-31H,9-18H2,1-8H3,(H,38,39);14,16-17,19-24,26-27,34-35H,5-13,15H2,1-4H3,(H,36,37);;/q;;;+1/p-1/t21-,22-,24-,25-,26+,27+,28+,30+,31-,34-,35-;17-,19-,20-,21-,22+,23+,24+,26+,27-,30-,31-;;/m11../s1.
What are the key properties of CID 159492989?
CID 159492989 has a molecular weight of 1350.88 g/mol, XLogP of 13.31, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159492989 is sourced from PubChem (CID 159492989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).