CID 159206831

C143H271BNaO13Si6 — CID 159206831

IUPAC—
SMILESC.C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CCC2[C@H](C)/C=C/C(C)C(C)C.C[C@@H](C=O)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.C[C@H](C=O)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.C[C@H](C=O)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.C[C@H](CO)C1CCC2[C@@H](O)CCC[C@]12C.C[C@H](CO)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.C[C@H](CO[Si](C)(C)C(C)(C)C)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.[B].[H-].[Na+]
InChIInChI=1S/C28H44O.C25H52O2Si2.C19H38O2Si.3C19H36O2Si.C13H24O2.CH4.B.Na.H/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4;1-19(18-26-28(9,10)23(2,3)4)20-15-16-21-22(14-13-17-25(20,21)8)27-29(11,12)24(5,6)7;4*1-14(13-20)15-10-11-16-17(9-8-12-19(15,16)5)21-22(6,7)18(2,3)4;1-9(8-14)10-5-6-11-12(15)4-3-7-13(10,11)2;;;;/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3;19-22H,13-18H2,1-12H3;14-17,20H,8-13H2,1-7H3;3*13-17H,8-12H2,1-7H3;9-12,14-15H,3-8H2,1-2H3;1H4;;;/q;;;;;;;;;+1;-1/b10-9+,23-12+,24-13-;;;;;;;;;;/t20?,22-,25+,26?,27?,28-;19-,20?,21?,22+,25-;3*14-,15?,16?,17+,19-;14-,15?,16?,17-,19+;9-,10?,11?,12+,13-;;;;/m1111101..../s1
InChIKeyWMVBNYXFXOOBPF-IOLWIOBXSA-N
MW2401.05 g/mol
LogP36.96
Rot. Bonds29

About CID 159206831

CID 159206831 (PubChem CID 159206831) has the molecular formula C143H271BNaO13Si6 and a molecular weight of 2401.05 g/mol.

Molecular Properties

Compound NameCID 159206831
PubChem CID159206831
Molecular FormulaC143H271BNaO13Si6
Molecular Weight2401.05 g/mol
Exact Mass2398.92
IUPAC Name—
SMILESC.C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CCC2[C@H](C)/C=C/C(C)C(C)C.C[C@@H](C=O)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.C[C@H](C=O)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.C[C@H](C=O)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.C[C@H](CO)C1CCC2[C@@H](O)CCC[C@]12C.C[C@H](CO)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.C[C@H](CO[Si](C)(C)C(C)(C)C)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.[B].[H-].[Na+]
InChIInChI=1S/C28H44O.C25H52O2Si2.C19H38O2Si.3C19H36O2Si.C13H24O2.CH4.B.Na.H/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4;1-19(18-26-28(9,10)23(2,3)4)20-15-16-21-22(14-13-17-25(20,21)8)27-29(11,12)24(5,6)7;4*1-14(13-20)15-10-11-16-17(9-8-12-19(15,16)5)21-22(6,7)18(2,3)4;1-9(8-14)10-5-6-11-12(15)4-3-7-13(10,11)2;;;;/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3;19-22H,13-18H2,1-12H3;14-17,20H,8-13H2,1-7H3;3*13-17H,8-12H2,1-7H3;9-12,14-15H,3-8H2,1-2H3;1H4;;;/q;;;;;;;;;+1;-1/b10-9+,23-12+,24-13-;;;;;;;;;;/t20?,22-,25+,26?,27?,28-;19-,20?,21?,22+,25-;3*14-,15?,16?,17+,19-;14-,15?,16?,17-,19+;9-,10?,11?,12+,13-;;;;/m1111101..../s1
InChIKeyWMVBNYXFXOOBPF-IOLWIOBXSA-N
XLogP36.96
TPSA187.51 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002401.05
LogP ≤ 536.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol;[(2S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] acetate;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;[(2S)-2-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] acetate;(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;(1R,3aS,4S,7aS)-1-[(2S)-1-iodopropan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene
CID 158899790
(1S,3E)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 86280331
(1S,3Z)-3-[(2E)-2-[(1R,3aR,7aS)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 124871811
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 6540731
(1S,3Z)-3-[(2E)-2-[1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 59753066
[(3E)-3-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 166639121
(5R)-3-[2-[(7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol
CID 123326157
(1R,3Z)-3-[(2E)-2-[1-[(E,2S,5R)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 176520112
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 6443813
(E,4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-(1-hept-1-en-2-ylcyclopropyl)pent-2-en-1-one;(2S)-2-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal;(1R,3aS,4S,7aR)-1-[(2R)-butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;(1R,3aR,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,4S,7aR)-1-[(E,2R,5R)-5-(1-hept-1-en-2-ylcyclopropyl)hex-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane;2-dimethoxyphosphoryl-1-(1-hept-1-en-2-ylcyclopropyl)ethanone
CID 159327893
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 89322129
(E,3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-4-ene-2,3-diol
CID 5283699

Frequently Asked Questions

What is the IUPAC name of CID 159206831?
The IUPAC name of CID 159206831 (CID 159206831) is not available.
What is the SMILES notation for CID 159206831?
The canonical SMILES for CID 159206831 is C.C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CCC2[C@H](C)/C=C/C(C)C(C)C.C[C@@H](C=O)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.C[C@H](C=O)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.C[C@H](C=O)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.C[C@H](CO)C1CCC2[C@@H](O)CCC[C@]12C.C[C@H](CO)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.C[C@H](CO[Si](C)(C)C(C)(C)C)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.[B].[H-].[Na+].
What is the InChIKey of CID 159206831?
The InChIKey is WMVBNYXFXOOBPF-IOLWIOBXSA-N. The full InChI is InChI=1S/C28H44O.C25H52O2Si2.C19H38O2Si.3C19H36O2Si.C13H24O2.CH4.B.Na.H/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4;1-19(18-26-28(9,10)23(2,3)4)20-15-16-21-22(14-13-17-25(20,21)8)27-29(11,12)24(5,6)7;4*1-14(13-20)15-10-11-16-17(9-8-12-19(15,16)5)21-22(6,7)18(2,3)4;1-9(8-14)10-5-6-11-12(15)4-3-7-13(10,11)2;;;;/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3;19-22H,13-18H2,1-12H3;14-17,20H,8-13H2,1-7H3;3*13-17H,8-12H2,1-7H3;9-12,14-15H,3-8H2,1-2H3;1H4;;;/q;;;;;;;;;+1;-1/b10-9+,23-12+,24-13-;;;;;;;;;;/t20?,22-,25+,26?,27?,28-;19-,20?,21?,22+,25-;3*14-,15?,16?,17+,19-;14-,15?,16?,17-,19+;9-,10?,11?,12+,13-;;;;/m1111101..../s1.
What are the key properties of CID 159206831?
CID 159206831 has a molecular weight of 2401.05 g/mol, XLogP of 36.96, 29 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159206831 is sourced from PubChem (CID 159206831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).