CID 167578614

C53H101B2I2O4P — CID 167578614

IUPAC—
SMILESC.CC(=O)[C@@H]1CCCC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.CC(O)[C@@H]1CCCC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.CPC.C[B]I.C[B]I.[2H]CC
InChIInChI=1S/C23H40O2.C23H38O2.C2H7P.C2H6.2CH3BI.CH4/c2*1-15(24)20-6-4-5-7-21-19-9-8-16-14-22(2,25)12-10-17(16)18(19)11-13-23(20,21)3;1-3-2;1-2;2*1-2-3;/h15-21,24-25H,4-14H2,1-3H3;16-21,25H,4-14H2,1-3H3;3H,1-2H3;1-2H3;2*1H3;1H4/t15?,16-,17+,18-,19-,20+,21+,22-,23-;16-,17+,18-,19-,20+,21+,22-,23-;;;;;/m11...../s1/i;;;1D;;;
InChIKeyAROLABBBGSNXJL-HNYWXCCTSA-N
MW1109.80 g/mol
LogP15.31
Rot. Bonds2

About CID 167578614

CID 167578614 (PubChem CID 167578614) has the molecular formula C53H101B2I2O4P and a molecular weight of 1109.80 g/mol.

Molecular Properties

Compound NameCID 167578614
PubChem CID167578614
Molecular FormulaC53H101B2I2O4P
Molecular Weight1109.80 g/mol
Exact Mass1109.58
IUPAC Name—
SMILESC.CC(=O)[C@@H]1CCCC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.CC(O)[C@@H]1CCCC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.CPC.C[B]I.C[B]I.[2H]CC
InChIInChI=1S/C23H40O2.C23H38O2.C2H7P.C2H6.2CH3BI.CH4/c2*1-15(24)20-6-4-5-7-21-19-9-8-16-14-22(2,25)12-10-17(16)18(19)11-13-23(20,21)3;1-3-2;1-2;2*1-2-3;/h15-21,24-25H,4-14H2,1-3H3;16-21,25H,4-14H2,1-3H3;3H,1-2H3;1-2H3;2*1H3;1H4/t15?,16-,17+,18-,19-,20+,21+,22-,23-;16-,17+,18-,19-,20+,21+,22-,23-;;;;;/m11...../s1/i;;;1D;;;
InChIKeyAROLABBBGSNXJL-HNYWXCCTSA-N
XLogP15.31
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.80
LogP ≤ 515.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone
CID 163825803
(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659382
1-[(3R,5S,8R,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 161359567
(1R,2S,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carboxamide
CID 163723871
1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone
CID 155668586
1-(5,17-dimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl)ethanol;ethane
CID 155751474
(2R)-2-bromo-1-[(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]propan-1-one
CID 130327576
lithium;magnesium;tripotassium;(4aS,4bR,6aS,7S,10aS,10bR,12aS)-7-acetyl-6a-methyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-one;1-[(1S,4aS,4bR,6aS,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethanone;carbanide;trichloroiron;dichloride;diiodide
CID 167558308
2-cyclohexyl-1-[(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]ethanone
CID 158528530
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
2-bromo-1-[(3R,5S,8R,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 158242975
1-[(1R,2S,5S,8R,11R,12S,16R,17S)-5-ethyl-5-hydroxy-17-methyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone
CID 155436890

Frequently Asked Questions

What is the IUPAC name of CID 167578614?
The IUPAC name of CID 167578614 (CID 167578614) is not available.
What is the SMILES notation for CID 167578614?
The canonical SMILES for CID 167578614 is C.CC(=O)[C@@H]1CCCC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.CC(O)[C@@H]1CCCC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.CPC.C[B]I.C[B]I.[2H]CC.
What is the InChIKey of CID 167578614?
The InChIKey is AROLABBBGSNXJL-HNYWXCCTSA-N. The full InChI is InChI=1S/C23H40O2.C23H38O2.C2H7P.C2H6.2CH3BI.CH4/c2*1-15(24)20-6-4-5-7-21-19-9-8-16-14-22(2,25)12-10-17(16)18(19)11-13-23(20,21)3;1-3-2;1-2;2*1-2-3;/h15-21,24-25H,4-14H2,1-3H3;16-21,25H,4-14H2,1-3H3;3H,1-2H3;1-2H3;2*1H3;1H4/t15?,16-,17+,18-,19-,20+,21+,22-,23-;16-,17+,18-,19-,20+,21+,22-,23-;;;;;/m11...../s1/i;;;1D;;;.
What are the key properties of CID 167578614?
CID 167578614 has a molecular weight of 1109.80 g/mol, XLogP of 15.31, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167578614 is sourced from PubChem (CID 167578614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).