CID 159471981

C83H132B59Cl2MgN2O13 — CID 159471981

IUPAC—
SMILESCNOC.CON(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.COc1c[c-]cc(OC)c1.COc1cc(OC)cc(C(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@](C)(O)CC[C@]5(C)[C@H]4CC[C@]23C)c1.C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@@H]32)C1.Cl.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[Cl-].[Mg+2]
InChIInChI=1S/C29H42O4.C23H39NO3.C21H34O3.C8H9O2.C2H7NO.B30.B29.2ClH.Mg/c1-27(31)12-13-28(2)19(17-27)6-7-22-23-8-9-25(29(23,3)11-10-24(22)28)26(30)18-14-20(32-4)16-21(15-18)33-5;1-21(26)12-13-22(2)15(14-21)6-7-16-17-8-9-19(20(25)24(4)27-5)23(17,3)11-10-18(16)22;1-19(24)10-11-20(2)13(12-19)4-5-14-15-6-7-17(18(22)23)21(15,3)9-8-16(14)20;1-9-7-4-3-5-8(6-7)10-2;1-3-4-2;1-17(2)25(18(3)4)29(26(19(5)6)20(7)8)30(27(21(9)10)22(11)12)28(23(13)14)24(15)16;1-16-24(17(2)3)28(25(18(4)5)19(6)7)29(26(20(8)9)21(10)11)27(22(12)13)23(14)15;;;/h14-16,19,22-25,31H,6-13,17H2,1-5H3;15-19,26H,6-14H2,1-5H3;13-17,24H,4-12H2,1-3H3,(H,22,23);4-6H,1-2H3;3H,1-2H3;;;2*1H;/q;;;-1;;;;;;+2/p-1/t19-,22-,23-,24-,25+,27+,28-,29-;15-,16-,17-,18-,19+,21+,22-,23-;13-,14-,15-,16-,17+,19+,20-,21-;;;;;;;/m000......./s1
InChIKeyPORJPAYRKKBFPX-DREYTVIOSA-M
MW2099.09 g/mol
LogP-8.96
Rot. Bonds36

About CID 159471981

CID 159471981 (PubChem CID 159471981) has the molecular formula C83H132B59Cl2MgN2O13 and a molecular weight of 2099.09 g/mol.

Molecular Properties

Compound NameCID 159471981
PubChem CID159471981
Molecular FormulaC83H132B59Cl2MgN2O13
Molecular Weight2099.09 g/mol
Exact Mass2108.44
IUPAC Name—
SMILESCNOC.CON(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.COc1c[c-]cc(OC)c1.COc1cc(OC)cc(C(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@](C)(O)CC[C@]5(C)[C@H]4CC[C@]23C)c1.C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@@H]32)C1.Cl.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[Cl-].[Mg+2]
InChIInChI=1S/C29H42O4.C23H39NO3.C21H34O3.C8H9O2.C2H7NO.B30.B29.2ClH.Mg/c1-27(31)12-13-28(2)19(17-27)6-7-22-23-8-9-25(29(23,3)11-10-24(22)28)26(30)18-14-20(32-4)16-21(15-18)33-5;1-21(26)12-13-22(2)15(14-21)6-7-16-17-8-9-19(20(25)24(4)27-5)23(17,3)11-10-18(16)22;1-19(24)10-11-20(2)13(12-19)4-5-14-15-6-7-17(18(22)23)21(15,3)9-8-16(14)20;1-9-7-4-3-5-8(6-7)10-2;1-3-4-2;1-17(2)25(18(3)4)29(26(19(5)6)20(7)8)30(27(21(9)10)22(11)12)28(23(13)14)24(15)16;1-16-24(17(2)3)28(25(18(4)5)19(6)7)29(26(20(8)9)21(10)11)27(22(12)13)23(14)15;;;/h14-16,19,22-25,31H,6-13,17H2,1-5H3;15-19,26H,6-14H2,1-5H3;13-17,24H,4-12H2,1-3H3,(H,22,23);4-6H,1-2H3;3H,1-2H3;;;2*1H;/q;;;-1;;;;;;+2/p-1/t19-,22-,23-,24-,25+,27+,28-,29-;15-,16-,17-,18-,19+,21+,22-,23-;13-,14-,15-,16-,17+,19+,20-,21-;;;;;;;/m000......./s1
InChIKeyPORJPAYRKKBFPX-DREYTVIOSA-M
XLogP-8.96
TPSA202.78 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds36
Heavy Atoms160
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002099.09
LogP ≤ 5-8.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 121370258
(3,5-dimethoxyphenyl)-(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)methanone
CID 145087721
CID 162222841
CID 162222841
lithium;1-bromo-4-(trifluoromethoxy)benzene;(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide;[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-[4-(trifluoromethoxy)phenyl]methanone;methane;2-methylpropane;oxolane
CID 157324714
(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-N,3,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 170200260
[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-phenylphenyl)methanone
CID 121370984
magnesium;1,3-difluorobenzene-5-ide;(3,5-difluorophenyl)-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane;oxolane;bromide
CID 161285178
1,3-benzodioxol-5-yl-[(3R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone
CID 155180614
(6-methoxynaphthalen-2-yl)-(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)methanone
CID 145087780
[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(2-methoxyphenyl)methanone
CID 121370764
1-bromo-4-methoxybenzene;[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methoxyphenyl)methanone;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane
CID 159396524
(4-methoxyphenyl)-(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)methanone
CID 145087875

Frequently Asked Questions

What is the IUPAC name of CID 159471981?
The IUPAC name of CID 159471981 (CID 159471981) is not available.
What is the SMILES notation for CID 159471981?
The canonical SMILES for CID 159471981 is CNOC.CON(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.COc1c[c-]cc(OC)c1.COc1cc(OC)cc(C(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@](C)(O)CC[C@]5(C)[C@H]4CC[C@]23C)c1.C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@@H]32)C1.Cl.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[Cl-].[Mg+2].
What is the InChIKey of CID 159471981?
The InChIKey is PORJPAYRKKBFPX-DREYTVIOSA-M. The full InChI is InChI=1S/C29H42O4.C23H39NO3.C21H34O3.C8H9O2.C2H7NO.B30.B29.2ClH.Mg/c1-27(31)12-13-28(2)19(17-27)6-7-22-23-8-9-25(29(23,3)11-10-24(22)28)26(30)18-14-20(32-4)16-21(15-18)33-5;1-21(26)12-13-22(2)15(14-21)6-7-16-17-8-9-19(20(25)24(4)27-5)23(17,3)11-10-18(16)22;1-19(24)10-11-20(2)13(12-19)4-5-14-15-6-7-17(18(22)23)21(15,3)9-8-16(14)20;1-9-7-4-3-5-8(6-7)10-2;1-3-4-2;1-17(2)25(18(3)4)29(26(19(5)6)20(7)8)30(27(21(9)10)22(11)12)28(23(13)14)24(15)16;1-16-24(17(2)3)28(25(18(4)5)19(6)7)29(26(20(8)9)21(10)11)27(22(12)13)23(14)15;;;/h14-16,19,22-25,31H,6-13,17H2,1-5H3;15-19,26H,6-14H2,1-5H3;13-17,24H,4-12H2,1-3H3,(H,22,23);4-6H,1-2H3;3H,1-2H3;;;2*1H;/q;;;-1;;;;;;+2/p-1/t19-,22-,23-,24-,25+,27+,28-,29-;15-,16-,17-,18-,19+,21+,22-,23-;13-,14-,15-,16-,17+,19+,20-,21-;;;;;;;/m000......./s1.
What are the key properties of CID 159471981?
CID 159471981 has a molecular weight of 2099.09 g/mol, XLogP of -8.96, 36 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159471981 is sourced from PubChem (CID 159471981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).