CID 174067485

C23H27BN2O6P — CID 174067485

IUPAC—
SMILESCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4C(C2)N(CC[B]C(=O)NP)CC[C@@]341
InChIInChI=1S/C23H27BN2O6P/c1-12(27)30-17-5-3-14-11-16-15-4-6-18(31-13(2)28)21-23(15,19(14)20(17)32-21)7-9-26(16)10-8-24-22(29)25-33/h3-6,15-16,18,21H,7-11,33H2,1-2H3,(H,25,29)/t15-,16?,18-,21-,23-/m0/s1
InChIKeyHUYCGEWXKGNDHN-HXELGNMZSA-N
MW469.26 g/mol
LogP1.98
Rot. Bonds6

About CID 174067485

CID 174067485 (PubChem CID 174067485) has the molecular formula C23H27BN2O6P and a molecular weight of 469.26 g/mol.

Molecular Properties

Compound NameCID 174067485
PubChem CID174067485
Molecular FormulaC23H27BN2O6P
Molecular Weight469.26 g/mol
Exact Mass469.17
IUPAC Name—
SMILESCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4C(C2)N(CC[B]C(=O)NP)CC[C@@]341
InChIInChI=1S/C23H27BN2O6P/c1-12(27)30-17-5-3-14-11-16-15-4-6-18(31-13(2)28)21-23(15,19(14)20(17)32-21)7-9-26(16)10-8-24-22(29)25-33/h3-6,15-16,18,21H,7-11,33H2,1-2H3,(H,25,29)/t15-,16?,18-,21-,23-/m0/s1
InChIKeyHUYCGEWXKGNDHN-HXELGNMZSA-N
XLogP1.98
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 150358671
[(4R,7S,12bS)-9-acetyloxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 118245121
4-[(4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid
CID 157498719
(9-acetyloxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
CID 631837
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 24892850
[(4R,4aR,7S,7aR,12bS)-3-acetyl-9-acetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 46783592
(3-acetyl-9-acetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
CID 71776165
methyl (4R,4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
CID 46782152
[(4R,4aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-methoxyacetate
CID 57065915
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;ethyl acetate;hexane
CID 69400587
(9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
CID 91743656
bis([(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);2-oxo-2-prop-2-enoxyacetic acid
CID 67874456

Frequently Asked Questions

What is the IUPAC name of CID 174067485?
The IUPAC name of CID 174067485 (CID 174067485) is not available.
What is the SMILES notation for CID 174067485?
The canonical SMILES for CID 174067485 is CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4C(C2)N(CC[B]C(=O)NP)CC[C@@]341.
What is the InChIKey of CID 174067485?
The InChIKey is HUYCGEWXKGNDHN-HXELGNMZSA-N. The full InChI is InChI=1S/C23H27BN2O6P/c1-12(27)30-17-5-3-14-11-16-15-4-6-18(31-13(2)28)21-23(15,19(14)20(17)32-21)7-9-26(16)10-8-24-22(29)25-33/h3-6,15-16,18,21H,7-11,33H2,1-2H3,(H,25,29)/t15-,16?,18-,21-,23-/m0/s1.
What are the key properties of CID 174067485?
CID 174067485 has a molecular weight of 469.26 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174067485 is sourced from PubChem (CID 174067485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).