CID 172984802

C175H230Br2F5N5O35S5 — CID 172984802

IUPAC—
SMILESC/C=C/c1ccc(CCO/N=C2\C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@H](C)[C@@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]4(C)C[C@H](O)[C@@]23F)s1.C=C.CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=C/C(=N/OCCc5ccc(Br)s5)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=C/C(=N/OCCc5ccc(C)s5)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.CCCc1ccc(CCO/N=C2\C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@H](C)[C@@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]4(C)C[C@H](O)[C@@]23F)s1.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@]12OCOC21COCO1.NOCCc1ccc(Br)s1
InChIInChI=1S/C37H50FNO7S.C37H48FNO7S.C35H46FNO7S.C34H43BrFNO7S.C24H31FO6.C6H8BrNOS.C2H4/c2*1-7-10-26-12-13-27(47-26)16-18-45-39-25-15-17-34(5)24(20-25)11-14-28-29-19-23(4)37(46-33(43)9-3,31(41)22-44-32(42)8-2)35(29,6)21-30(40)36(28,34)38;1-7-30(40)42-20-29(39)35(44-31(41)8-2)21(3)17-27-26-12-10-23-18-24(37-43-16-14-25-11-9-22(4)45-25)13-15-32(23,5)34(26,36)28(38)19-33(27,35)6;1-6-29(40)42-19-27(39)34(44-30(41)7-2)20(3)16-25-24-10-8-21-17-22(37-43-15-13-23-9-11-28(35)45-23)12-14-31(21,4)33(24,36)26(38)18-32(25,34)5;1-14-8-18-17-5-4-15-9-16(26)6-7-20(15,2)23(17,25)19(27)10-21(18,3)24(14)22(30-13-31-24)11-28-12-29-22;7-6-2-1-5(10-6)3-4-9-8;1-2/h12-13,15,17,20,23,28-30,40H,7-11,14,16,18-19,21-22H2,1-6H3;7,10,12-13,15,17,20,23,28-30,40H,8-9,11,14,16,18-19,21-22H2,1-6H3;9,11,13,15,18,21,26-28,38H,7-8,10,12,14,16-17,19-20H2,1-6H3;9,11-12,14,17,20,24-26,38H,6-8,10,13,15-16,18-19H2,1-5H3;6-7,9,14,17-19,27H,4-5,8,10-13H2,1-3H3;1-2H,3-4,8H2;1-2H2/b39-25+;10-7+,39-25+;37-24+;37-22+;;;/t2*23-,28-,29-,30-,34-,35-,36-,37+;21-,26-,27-,28-,32-,33-,34-,35-;20-,24-,25-,26-,31-,32-,33-,34-;14-,17-,18-,19-,20-,21-,22?,23-,24+;;/m00000../s1
InChIKeyQDDNEPNLFSMPON-GPCZCCAJSA-N
MW3378.90 g/mol
LogP32.55
Rot. Bonds46

About CID 172984802

CID 172984802 (PubChem CID 172984802) has the molecular formula C175H230Br2F5N5O35S5 and a molecular weight of 3378.90 g/mol.

Molecular Properties

Compound NameCID 172984802
PubChem CID172984802
Molecular FormulaC175H230Br2F5N5O35S5
Molecular Weight3378.90 g/mol
Exact Mass3374.33
IUPAC Name—
SMILESC/C=C/c1ccc(CCO/N=C2\C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@H](C)[C@@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]4(C)C[C@H](O)[C@@]23F)s1.C=C.CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=C/C(=N/OCCc5ccc(Br)s5)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=C/C(=N/OCCc5ccc(C)s5)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.CCCc1ccc(CCO/N=C2\C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@H](C)[C@@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]4(C)C[C@H](O)[C@@]23F)s1.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@]12OCOC21COCO1.NOCCc1ccc(Br)s1
InChIInChI=1S/C37H50FNO7S.C37H48FNO7S.C35H46FNO7S.C34H43BrFNO7S.C24H31FO6.C6H8BrNOS.C2H4/c2*1-7-10-26-12-13-27(47-26)16-18-45-39-25-15-17-34(5)24(20-25)11-14-28-29-19-23(4)37(46-33(43)9-3,31(41)22-44-32(42)8-2)35(29,6)21-30(40)36(28,34)38;1-7-30(40)42-20-29(39)35(44-31(41)8-2)21(3)17-27-26-12-10-23-18-24(37-43-16-14-25-11-9-22(4)45-25)13-15-32(23,5)34(26,36)28(38)19-33(27,35)6;1-6-29(40)42-19-27(39)34(44-30(41)7-2)20(3)16-25-24-10-8-21-17-22(37-43-15-13-23-9-11-28(35)45-23)12-14-31(21,4)33(24,36)26(38)18-32(25,34)5;1-14-8-18-17-5-4-15-9-16(26)6-7-20(15,2)23(17,25)19(27)10-21(18,3)24(14)22(30-13-31-24)11-28-12-29-22;7-6-2-1-5(10-6)3-4-9-8;1-2/h12-13,15,17,20,23,28-30,40H,7-11,14,16,18-19,21-22H2,1-6H3;7,10,12-13,15,17,20,23,28-30,40H,8-9,11,14,16,18-19,21-22H2,1-6H3;9,11,13,15,18,21,26-28,38H,7-8,10,12,14,16-17,19-20H2,1-6H3;9,11-12,14,17,20,24-26,38H,6-8,10,13,15-16,18-19H2,1-5H3;6-7,9,14,17-19,27H,4-5,8,10-13H2,1-3H3;1-2H,3-4,8H2;1-2H2/b39-25+;10-7+,39-25+;37-24+;37-22+;;;/t2*23-,28-,29-,30-,34-,35-,36-,37+;21-,26-,27-,28-,32-,33-,34-,35-;20-,24-,25-,26-,31-,32-,33-,34-;14-,17-,18-,19-,20-,21-,22?,23-,24+;;/m00000../s1
InChIKeyQDDNEPNLFSMPON-GPCZCCAJSA-N
XLogP32.55
TPSA555.43 Ų
H-Bond Donors6
H-Bond Acceptors45
Rotatable Bonds46
Heavy Atoms227
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003378.90
LogP ≤ 532.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1045

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Related Compounds

[2-[(3E,8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-3-[2-(5-propylthiophen-2-yl)ethoxyimino]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 89220026
CID 172981636
CID 172981636
CID 90835718
CID 90835718
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 165367270
[(9R,10S,11S,13S,16S,17R)-17-(2-carboxyoxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 131698441
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-[2-(2-ethylsulfanylacetyl)oxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 14585194
[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,3,3,3-pentadeuteriopropanoate
CID 75125711
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 3084694
[2-[(8R,9S,10S,11S,13S,14R,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 124900821
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 12960907
(17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate
CID 23277212
CID 172960963
CID 172960963

Frequently Asked Questions

What is the IUPAC name of CID 172984802?
The IUPAC name of CID 172984802 (CID 172984802) is not available.
What is the SMILES notation for CID 172984802?
The canonical SMILES for CID 172984802 is C/C=C/c1ccc(CCO/N=C2\C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@H](C)[C@@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]4(C)C[C@H](O)[C@@]23F)s1.C=C.CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=C/C(=N/OCCc5ccc(Br)s5)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=C/C(=N/OCCc5ccc(C)s5)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.CCCc1ccc(CCO/N=C2\C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@H](C)[C@@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]4(C)C[C@H](O)[C@@]23F)s1.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@]12OCOC21COCO1.NOCCc1ccc(Br)s1.
What is the InChIKey of CID 172984802?
The InChIKey is QDDNEPNLFSMPON-GPCZCCAJSA-N. The full InChI is InChI=1S/C37H50FNO7S.C37H48FNO7S.C35H46FNO7S.C34H43BrFNO7S.C24H31FO6.C6H8BrNOS.C2H4/c2*1-7-10-26-12-13-27(47-26)16-18-45-39-25-15-17-34(5)24(20-25)11-14-28-29-19-23(4)37(46-33(43)9-3,31(41)22-44-32(42)8-2)35(29,6)21-30(40)36(28,34)38;1-7-30(40)42-20-29(39)35(44-31(41)8-2)21(3)17-27-26-12-10-23-18-24(37-43-16-14-25-11-9-22(4)45-25)13-15-32(23,5)34(26,36)28(38)19-33(27,35)6;1-6-29(40)42-19-27(39)34(44-30(41)7-2)20(3)16-25-24-10-8-21-17-22(37-43-15-13-23-9-11-28(35)45-23)12-14-31(21,4)33(24,36)26(38)18-32(25,34)5;1-14-8-18-17-5-4-15-9-16(26)6-7-20(15,2)23(17,25)19(27)10-21(18,3)24(14)22(30-13-31-24)11-28-12-29-22;7-6-2-1-5(10-6)3-4-9-8;1-2/h12-13,15,17,20,23,28-30,40H,7-11,14,16,18-19,21-22H2,1-6H3;7,10,12-13,15,17,20,23,28-30,40H,8-9,11,14,16,18-19,21-22H2,1-6H3;9,11,13,15,18,21,26-28,38H,7-8,10,12,14,16-17,19-20H2,1-6H3;9,11-12,14,17,20,24-26,38H,6-8,10,13,15-16,18-19H2,1-5H3;6-7,9,14,17-19,27H,4-5,8,10-13H2,1-3H3;1-2H,3-4,8H2;1-2H2/b39-25+;10-7+,39-25+;37-24+;37-22+;;;/t2*23-,28-,29-,30-,34-,35-,36-,37+;21-,26-,27-,28-,32-,33-,34-,35-;20-,24-,25-,26-,31-,32-,33-,34-;14-,17-,18-,19-,20-,21-,22?,23-,24+;;/m00000../s1.
What are the key properties of CID 172984802?
CID 172984802 has a molecular weight of 3378.90 g/mol, XLogP of 32.55, 46 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172984802 is sourced from PubChem (CID 172984802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).