CID 160532095

C47H64BO8V — CID 160532095

IUPAC—
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)c(C(=O)OC)c1O.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)OC)c1O.[2H][B]C#CC.[V]
InChIInChI=1S/C23H32O4.C21H28O4.C3H4B.V/c1-6-7-8-9-16-13-19(24)21(22(25)20(16)23(26)27-5)18-12-15(4)10-11-17(18)14(2)3;1-6-7-14-11-17(22)19(20(23)18(14)21(24)25-5)16-10-13(4)8-9-15(16)12(2)3;1-2-3-4;/h12-13,17-18,24-25H,2,6-11H2,1,3-5H3;10-11,15-16,22-23H,2,6-9H2,1,3-5H3;4H,1H3;/t17-,18+;15-,16+;;/m00../s1/i;;4D;
InChIKeyUDYSXHJBFGFNNW-XTCKUTLBSA-N
MW819.78 g/mol
LogP10.35
Rot. Bonds12

About CID 160532095

CID 160532095 (PubChem CID 160532095) has the molecular formula C47H64BO8V and a molecular weight of 819.78 g/mol.

Molecular Properties

Compound NameCID 160532095
PubChem CID160532095
Molecular FormulaC47H64BO8V
Molecular Weight819.78 g/mol
Exact Mass819.42
IUPAC Name—
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)c(C(=O)OC)c1O.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)OC)c1O.[2H][B]C#CC.[V]
InChIInChI=1S/C23H32O4.C21H28O4.C3H4B.V/c1-6-7-8-9-16-13-19(24)21(22(25)20(16)23(26)27-5)18-12-15(4)10-11-17(18)14(2)3;1-6-7-14-11-17(22)19(20(23)18(14)21(24)25-5)16-10-13(4)8-9-15(16)12(2)3;1-2-3-4;/h12-13,17-18,24-25H,2,6-11H2,1,3-5H3;10-11,15-16,22-23H,2,6-9H2,1,3-5H3;4H,1H3;/t17-,18+;15-,16+;;/m00../s1/i;;4D;
InChIKeyUDYSXHJBFGFNNW-XTCKUTLBSA-N
XLogP10.35
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.78
LogP ≤ 510.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoate
CID 138457044
trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 164771338
methyl 2,4-dihydroxy-6-(4-iodobutyl)-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoate
CID 163592717
ethyl 2,4-dihydroxy-6-pentyl-3-[(6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzoate
CID 167362663
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
hexyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 170365325
6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 154673207
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid
CID 172516482
2-hydroxybutyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 129189725
carbanide;chloroplatinum;bis(2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid);bis(propan-2-ylazanide)
CID 165154322
N-[4-[2-[2-[2-[3-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]butyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzamide
CID 159357884
2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-N-(4-propoxybutyl)benzamide
CID 166826242

Frequently Asked Questions

What is the IUPAC name of CID 160532095?
The IUPAC name of CID 160532095 (CID 160532095) is not available.
What is the SMILES notation for CID 160532095?
The canonical SMILES for CID 160532095 is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)c(C(=O)OC)c1O.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)OC)c1O.[2H][B]C#CC.[V].
What is the InChIKey of CID 160532095?
The InChIKey is UDYSXHJBFGFNNW-XTCKUTLBSA-N. The full InChI is InChI=1S/C23H32O4.C21H28O4.C3H4B.V/c1-6-7-8-9-16-13-19(24)21(22(25)20(16)23(26)27-5)18-12-15(4)10-11-17(18)14(2)3;1-6-7-14-11-17(22)19(20(23)18(14)21(24)25-5)16-10-13(4)8-9-15(16)12(2)3;1-2-3-4;/h12-13,17-18,24-25H,2,6-11H2,1,3-5H3;10-11,15-16,22-23H,2,6-9H2,1,3-5H3;4H,1H3;/t17-,18+;15-,16+;;/m00../s1/i;;4D;.
What are the key properties of CID 160532095?
CID 160532095 has a molecular weight of 819.78 g/mol, XLogP of 10.35, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160532095 is sourced from PubChem (CID 160532095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).