CID 161467184

C140H181BCl5F4N2O41P5 — CID 161467184

IUPAC—
SMILESCB(O)Cc1ccc(O)cc1.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)Oc1ccc(CC(=O)OC(C)(C)C)cc1.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)Oc1ccc(N)cc1.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)Oc1ccc(NC(=O)COC2C#CCCCCC2)cc1.Cl.O=C(O)COC1C#CCCCCC1.O=P(Cl)(Cl)OP(=O)(Cl)Cl
InChIInChI=1S/C38H47FNO10P.C34H44FO10P.C28H35FNO8P.C22H29FO5.C10H14O3.C8H11BO2.Cl4O3P2.ClH/c1-24-19-31-30-16-11-25-20-27(41)17-18-35(25,2)37(30,39)32(42)21-36(31,3)38(24,45)33(43)22-49-51(46,47)50-29-14-12-26(13-15-29)40-34(44)23-48-28-9-7-5-4-6-8-10-28;1-20-15-26-25-12-9-22-17-23(36)13-14-31(22,5)33(25,35)27(37)18-32(26,6)34(20,40)28(38)19-43-46(41,42)45-24-10-7-21(8-11-24)16-29(39)44-30(2,3)4;1-16-12-22-21-9-4-17-13-19(31)10-11-25(17,2)27(21,29)23(32)14-26(22,3)28(16,34)24(33)15-37-39(35,36)38-20-7-5-18(30)6-8-20;1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24;11-10(12)8-13-9-6-4-2-1-3-5-7-9;1-9(11)6-7-2-4-8(10)5-3-7;1-8(2,5)7-9(3,4)6;/h12-15,17-18,20,24,28,30-32,42,45H,4-7,9,11,16,19,21-23H2,1-3H3,(H,40,44)(H,46,47);7-8,10-11,13-14,17,20,25-27,37,40H,9,12,15-16,18-19H2,1-6H3,(H,41,42);5-8,10-11,13,16,21-23,32,34H,4,9,12,14-15,30H2,1-3H3,(H,35,36);6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3;9H,1-4,6,8H2,(H,11,12);2-5,10-11H,6H2,1H3;;1H/t24-,28?,30+,31+,32+,35+,36+,37+,38+;20-,25+,26+,27+,31+,32+,33+,34+;16-,21+,22+,23+,25+,26+,27+,28+;12-,15+,16+,17+,19+,20+,21+,22+;;;;/m1111..../s1
InChIKeyBWAANKJREXNEPS-WWZGVRPVSA-N
MW2966.90 g/mol
LogP23.06
Rot. Bonds33

About CID 161467184

CID 161467184 (PubChem CID 161467184) has the molecular formula C140H181BCl5F4N2O41P5 and a molecular weight of 2966.90 g/mol.

Molecular Properties

Compound NameCID 161467184
PubChem CID161467184
Molecular FormulaC140H181BCl5F4N2O41P5
Molecular Weight2966.90 g/mol
Exact Mass2962.93
IUPAC Name—
SMILESCB(O)Cc1ccc(O)cc1.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)Oc1ccc(CC(=O)OC(C)(C)C)cc1.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)Oc1ccc(N)cc1.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)Oc1ccc(NC(=O)COC2C#CCCCCC2)cc1.Cl.O=C(O)COC1C#CCCCCC1.O=P(Cl)(Cl)OP(=O)(Cl)Cl
InChIInChI=1S/C38H47FNO10P.C34H44FO10P.C28H35FNO8P.C22H29FO5.C10H14O3.C8H11BO2.Cl4O3P2.ClH/c1-24-19-31-30-16-11-25-20-27(41)17-18-35(25,2)37(30,39)32(42)21-36(31,3)38(24,45)33(43)22-49-51(46,47)50-29-14-12-26(13-15-29)40-34(44)23-48-28-9-7-5-4-6-8-10-28;1-20-15-26-25-12-9-22-17-23(36)13-14-31(22,5)33(25,35)27(37)18-32(26,6)34(20,40)28(38)19-43-46(41,42)45-24-10-7-21(8-11-24)16-29(39)44-30(2,3)4;1-16-12-22-21-9-4-17-13-19(31)10-11-25(17,2)27(21,29)23(32)14-26(22,3)28(16,34)24(33)15-37-39(35,36)38-20-7-5-18(30)6-8-20;1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24;11-10(12)8-13-9-6-4-2-1-3-5-7-9;1-9(11)6-7-2-4-8(10)5-3-7;1-8(2,5)7-9(3,4)6;/h12-15,17-18,20,24,28,30-32,42,45H,4-7,9,11,16,19,21-23H2,1-3H3,(H,40,44)(H,46,47);7-8,10-11,13-14,17,20,25-27,37,40H,9,12,15-16,18-19H2,1-6H3,(H,41,42);5-8,10-11,13,16,21-23,32,34H,4,9,12,14-15,30H2,1-3H3,(H,35,36);6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3;9H,1-4,6,8H2,(H,11,12);2-5,10-11H,6H2,1H3;;1H/t24-,28?,30+,31+,32+,35+,36+,37+,38+;20-,25+,26+,27+,31+,32+,33+,34+;16-,21+,22+,23+,25+,26+,27+,28+;12-,15+,16+,17+,19+,20+,21+,22+;;;;/m1111..../s1
InChIKeyBWAANKJREXNEPS-WWZGVRPVSA-N
XLogP23.06
TPSA706.92 Ų
H-Bond Donors17
H-Bond Acceptors38
Rotatable Bonds33
Heavy Atoms198
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002966.90
LogP ≤ 523.06
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1038

Analyze CID 161467184 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

[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl-methylamino]ethylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate
CID 158593811
[2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 3035459
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate
CID 164804442
[2-[(8S,9R,10S,11S,13S,14R,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 26604450
acetic acid;(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70542684
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;hydrochloride
CID 71082506
(8R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 175434953
(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 21140858
(8S,9R,10S,11R,13R,14R,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918511
[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate;[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-nitrophenyl) carbonate;2-cyclooct-2-yn-1-yloxyacetic acid;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl N-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl]carbamate
CID 159835793
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;propane
CID 90689368
2-[2-[2-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-2-oxoethoxy]acetic acid
CID 123998836

Frequently Asked Questions

What is the IUPAC name of CID 161467184?
The IUPAC name of CID 161467184 (CID 161467184) is not available.
What is the SMILES notation for CID 161467184?
The canonical SMILES for CID 161467184 is CB(O)Cc1ccc(O)cc1.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)Oc1ccc(CC(=O)OC(C)(C)C)cc1.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)Oc1ccc(N)cc1.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)Oc1ccc(NC(=O)COC2C#CCCCCC2)cc1.Cl.O=C(O)COC1C#CCCCCC1.O=P(Cl)(Cl)OP(=O)(Cl)Cl.
What is the InChIKey of CID 161467184?
The InChIKey is BWAANKJREXNEPS-WWZGVRPVSA-N. The full InChI is InChI=1S/C38H47FNO10P.C34H44FO10P.C28H35FNO8P.C22H29FO5.C10H14O3.C8H11BO2.Cl4O3P2.ClH/c1-24-19-31-30-16-11-25-20-27(41)17-18-35(25,2)37(30,39)32(42)21-36(31,3)38(24,45)33(43)22-49-51(46,47)50-29-14-12-26(13-15-29)40-34(44)23-48-28-9-7-5-4-6-8-10-28;1-20-15-26-25-12-9-22-17-23(36)13-14-31(22,5)33(25,35)27(37)18-32(26,6)34(20,40)28(38)19-43-46(41,42)45-24-10-7-21(8-11-24)16-29(39)44-30(2,3)4;1-16-12-22-21-9-4-17-13-19(31)10-11-25(17,2)27(21,29)23(32)14-26(22,3)28(16,34)24(33)15-37-39(35,36)38-20-7-5-18(30)6-8-20;1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24;11-10(12)8-13-9-6-4-2-1-3-5-7-9;1-9(11)6-7-2-4-8(10)5-3-7;1-8(2,5)7-9(3,4)6;/h12-15,17-18,20,24,28,30-32,42,45H,4-7,9,11,16,19,21-23H2,1-3H3,(H,40,44)(H,46,47);7-8,10-11,13-14,17,20,25-27,37,40H,9,12,15-16,18-19H2,1-6H3,(H,41,42);5-8,10-11,13,16,21-23,32,34H,4,9,12,14-15,30H2,1-3H3,(H,35,36);6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3;9H,1-4,6,8H2,(H,11,12);2-5,10-11H,6H2,1H3;;1H/t24-,28?,30+,31+,32+,35+,36+,37+,38+;20-,25+,26+,27+,31+,32+,33+,34+;16-,21+,22+,23+,25+,26+,27+,28+;12-,15+,16+,17+,19+,20+,21+,22+;;;;/m1111..../s1.
What are the key properties of CID 161467184?
CID 161467184 has a molecular weight of 2966.90 g/mol, XLogP of 23.06, 33 rotatable bonds, 17 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161467184 is sourced from PubChem (CID 161467184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).