CID 159058728

C65H116O7Si2 — CID 159058728

IUPAC—
SMILESC.C.C=C1[C@@H](O[Si](C)(C)C(C)(C)C)CC2C[C@]12[C@H](C)/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12.C[C@H](C=O)[C@H]1CC[C@H]2/C(=C/[C@@H](C)[C@]34CC3C[C@H](O[Si](C)(C)C(C)(C)C)C4=O)CCC[C@]12C.OOO
InChIInChI=1S/C35H60OSi.C28H46O3Si.2CH4.H2O3/c1-23(2)24(3)15-16-25(4)30-17-18-31-28(14-13-19-34(30,31)10)20-26(5)35-22-29(35)21-32(27(35)6)36-37(11,12)33(7,8)9;1-18(17-29)22-11-12-23-20(10-9-13-27(22,23)6)14-19(2)28-16-21(28)15-24(25(28)30)31-32(7,8)26(3,4)5;;;1-3-2/h15-16,20,23-26,29-32H,6,13-14,17-19,21-22H2,1-5,7-12H3;14,17-19,21-24H,9-13,15-16H2,1-8H3;2*1H4;1-2H/b16-15+,28-20+;20-14+;;;/t24-,25+,26+,29?,30+,31-,32-,34+,35-;18-,19-,21?,22-,23+,24+,27-,28-;;;/m01.../s1
InChIKeyJYEOEYLENLNEGE-WLVARNHOSA-N
MW1065.81 g/mol
LogP18.80
Rot. Bonds14

About CID 159058728

CID 159058728 (PubChem CID 159058728) has the molecular formula C65H116O7Si2 and a molecular weight of 1065.81 g/mol.

Molecular Properties

Compound NameCID 159058728
PubChem CID159058728
Molecular FormulaC65H116O7Si2
Molecular Weight1065.81 g/mol
Exact Mass1064.83
IUPAC Name—
SMILESC.C.C=C1[C@@H](O[Si](C)(C)C(C)(C)C)CC2C[C@]12[C@H](C)/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12.C[C@H](C=O)[C@H]1CC[C@H]2/C(=C/[C@@H](C)[C@]34CC3C[C@H](O[Si](C)(C)C(C)(C)C)C4=O)CCC[C@]12C.OOO
InChIInChI=1S/C35H60OSi.C28H46O3Si.2CH4.H2O3/c1-23(2)24(3)15-16-25(4)30-17-18-31-28(14-13-19-34(30,31)10)20-26(5)35-22-29(35)21-32(27(35)6)36-37(11,12)33(7,8)9;1-18(17-29)22-11-12-23-20(10-9-13-27(22,23)6)14-19(2)28-16-21(28)15-24(25(28)30)31-32(7,8)26(3,4)5;;;1-3-2/h15-16,20,23-26,29-32H,6,13-14,17-19,21-22H2,1-5,7-12H3;14,17-19,21-24H,9-13,15-16H2,1-8H3;2*1H4;1-2H/b16-15+,28-20+;20-14+;;;/t24-,25+,26+,29?,30+,31-,32-,34+,35-;18-,19-,21?,22-,23+,24+,27-,28-;;;/m01.../s1
InChIKeyJYEOEYLENLNEGE-WLVARNHOSA-N
XLogP18.80
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.81
LogP ≤ 518.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

CID 158342487
CID 158342487
[(3S)-1-[(2E)-2-[(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]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate
CID 58019174
1-[(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]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol
CID 89395301
[(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
[(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate
CID 118579726
[(1R,4S,6R)-1-[(E)-[(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]methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-4-yl]oxy-tert-butyl-dimethylsilane
CID 165365939
(1R,3aR,7aR)-4-[(2Z)-2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
CID 110204039
CID 159206831
CID 159206831
(E,4R)-4-[(1R,3aS,7aR)-4-[(2E)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol
CID 165431198
(Z,1S,4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol
CID 74787554
(E,1S,4R)-4-[(1R,3aR,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol
CID 124629928

Frequently Asked Questions

What is the IUPAC name of CID 159058728?
The IUPAC name of CID 159058728 (CID 159058728) is not available.
What is the SMILES notation for CID 159058728?
The canonical SMILES for CID 159058728 is C.C.C=C1[C@@H](O[Si](C)(C)C(C)(C)C)CC2C[C@]12[C@H](C)/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12.C[C@H](C=O)[C@H]1CC[C@H]2/C(=C/[C@@H](C)[C@]34CC3C[C@H](O[Si](C)(C)C(C)(C)C)C4=O)CCC[C@]12C.OOO.
What is the InChIKey of CID 159058728?
The InChIKey is JYEOEYLENLNEGE-WLVARNHOSA-N. The full InChI is InChI=1S/C35H60OSi.C28H46O3Si.2CH4.H2O3/c1-23(2)24(3)15-16-25(4)30-17-18-31-28(14-13-19-34(30,31)10)20-26(5)35-22-29(35)21-32(27(35)6)36-37(11,12)33(7,8)9;1-18(17-29)22-11-12-23-20(10-9-13-27(22,23)6)14-19(2)28-16-21(28)15-24(25(28)30)31-32(7,8)26(3,4)5;;;1-3-2/h15-16,20,23-26,29-32H,6,13-14,17-19,21-22H2,1-5,7-12H3;14,17-19,21-24H,9-13,15-16H2,1-8H3;2*1H4;1-2H/b16-15+,28-20+;20-14+;;;/t24-,25+,26+,29?,30+,31-,32-,34+,35-;18-,19-,21?,22-,23+,24+,27-,28-;;;/m01.../s1.
What are the key properties of CID 159058728?
CID 159058728 has a molecular weight of 1065.81 g/mol, XLogP of 18.80, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159058728 is sourced from PubChem (CID 159058728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).