CID 158949851

C60H97BrN2O6 — CID 158949851

IUPAC—
SMILESC.C.CCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C1.CCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CNc4ccccc4)CC[C@@H]32)C1.Nc1ccccc1.[3H][3H]
InChIInChI=1S/C29H43NO3.C23H37BrO3.C6H7N.2CH4.H2/c1-3-33-19-29(32)16-14-22-20(17-29)9-10-24-23(22)13-15-28(2)25(24)11-12-26(28)27(31)18-30-21-7-5-4-6-8-21;1-3-27-14-23(26)11-9-16-15(12-23)4-5-18-17(16)8-10-22(2)19(18)6-7-20(22)21(25)13-24;7-6-4-2-1-3-5-6;;;/h4-8,20,22-26,30,32H,3,9-19H2,1-2H3;15-20,26H,3-14H2,1-2H3;1-5H,7H2;2*1H4;1H/t20-,22+,23-,24-,25+,26-,28+,29-;15-,16+,17-,18-,19+,20-,22+,23-;;;;/m11..../s1/i;;;;;1+2T
InChIKeyJLHCOOPAEMOXOM-ASKSTWITSA-N
MW1026.36 g/mol
LogP13.48
Rot. Bonds12

About CID 158949851

CID 158949851 (PubChem CID 158949851) has the molecular formula C60H97BrN2O6 and a molecular weight of 1026.36 g/mol.

Molecular Properties

Compound NameCID 158949851
PubChem CID158949851
Molecular FormulaC60H97BrN2O6
Molecular Weight1026.36 g/mol
Exact Mass1024.67
IUPAC Name—
SMILESC.C.CCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C1.CCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CNc4ccccc4)CC[C@@H]32)C1.Nc1ccccc1.[3H][3H]
InChIInChI=1S/C29H43NO3.C23H37BrO3.C6H7N.2CH4.H2/c1-3-33-19-29(32)16-14-22-20(17-29)9-10-24-23(22)13-15-28(2)25(24)11-12-26(28)27(31)18-30-21-7-5-4-6-8-21;1-3-27-14-23(26)11-9-16-15(12-23)4-5-18-17(16)8-10-22(2)19(18)6-7-20(22)21(25)13-24;7-6-4-2-1-3-5-6;;;/h4-8,20,22-26,30,32H,3,9-19H2,1-2H3;15-20,26H,3-14H2,1-2H3;1-5H,7H2;2*1H4;1H/t20-,22+,23-,24-,25+,26-,28+,29-;15-,16+,17-,18-,19+,20-,22+,23-;;;;/m11..../s1/i;;;;;1+2T
InChIKeyJLHCOOPAEMOXOM-ASKSTWITSA-N
XLogP13.48
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.36
LogP ≤ 513.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[(3S,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 86298221
2-bromo-1-[(3R,5R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 146552446
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 158801033
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(3-methylindazol-1-yl)ethanone
CID 86297014
3,4-dihydro-1H-isoquinolin-2-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone
CID 134175177
(3R,5R,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155350027
(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-N-(6-methylpyrazin-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 166036304
2-bromo-1-[(3R,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]ethanone
CID 147631319
5-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazine-2-carbonitrile
CID 167642256
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrrol-1-ylethanone
CID 159837994
2-bromo-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 156666976
1-[(1S,3aS,4R,5R,7aS)-5-(4-hydroxy-4-methylcyclohexyl)-7a-methyl-4-propyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-anilinoethanone
CID 134175706

Frequently Asked Questions

What is the IUPAC name of CID 158949851?
The IUPAC name of CID 158949851 (CID 158949851) is not available.
What is the SMILES notation for CID 158949851?
The canonical SMILES for CID 158949851 is C.C.CCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C1.CCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CNc4ccccc4)CC[C@@H]32)C1.Nc1ccccc1.[3H][3H].
What is the InChIKey of CID 158949851?
The InChIKey is JLHCOOPAEMOXOM-ASKSTWITSA-N. The full InChI is InChI=1S/C29H43NO3.C23H37BrO3.C6H7N.2CH4.H2/c1-3-33-19-29(32)16-14-22-20(17-29)9-10-24-23(22)13-15-28(2)25(24)11-12-26(28)27(31)18-30-21-7-5-4-6-8-21;1-3-27-14-23(26)11-9-16-15(12-23)4-5-18-17(16)8-10-22(2)19(18)6-7-20(22)21(25)13-24;7-6-4-2-1-3-5-6;;;/h4-8,20,22-26,30,32H,3,9-19H2,1-2H3;15-20,26H,3-14H2,1-2H3;1-5H,7H2;2*1H4;1H/t20-,22+,23-,24-,25+,26-,28+,29-;15-,16+,17-,18-,19+,20-,22+,23-;;;;/m11..../s1/i;;;;;1+2T.
What are the key properties of CID 158949851?
CID 158949851 has a molecular weight of 1026.36 g/mol, XLogP of 13.48, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158949851 is sourced from PubChem (CID 158949851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).