CID 71316147

C18H26NO7P — CID 71316147

IUPAC—
SMILESCOc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@H](C2)N(C)CC[C@@]341.O=P(=O)OO.[H][H]
InChIInChI=1S/C18H23NO3.HO4P.H2/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-4-5(2)3;/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3;1H;1H/t11-,12-,13-,17-,18-;;/m0../s1
InChIKeySPEPHQCUUFDHQK-WUJOFNDPSA-N
MW399.38 g/mol
LogP2.54
Rot. Bonds2

About CID 71316147

CID 71316147 (PubChem CID 71316147) has the molecular formula C18H26NO7P and a molecular weight of 399.38 g/mol.

Molecular Properties

Compound NameCID 71316147
PubChem CID71316147
Molecular FormulaC18H26NO7P
Molecular Weight399.38 g/mol
Exact Mass399.14
IUPAC Name—
SMILESCOc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@H](C2)N(C)CC[C@@]341.O=P(=O)OO.[H][H]
InChIInChI=1S/C18H23NO3.HO4P.H2/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-4-5(2)3;/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3;1H;1H/t11-,12-,13-,17-,18-;;/m0../s1
InChIKeySPEPHQCUUFDHQK-WUJOFNDPSA-N
XLogP2.54
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 169451473
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 20833307
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2,3-dihydroxybutanedioic acid
CID 20833261
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 122691109
(7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen carbonate
CID 58571244
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2-acetyloxybenzoic acid
CID 67591997
(4aR,7R,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 143567873
ethane;9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 161490309
(4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 146782733
(4R,4aR,7S,7aR,12bS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 66767008
(4R,4aR,7S,7aR,12bS)-9-(2-aminoethoxy)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride
CID 67853950
(4S,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 70809140

Frequently Asked Questions

What is the IUPAC name of CID 71316147?
The IUPAC name of CID 71316147 (CID 71316147) is not available.
What is the SMILES notation for CID 71316147?
The canonical SMILES for CID 71316147 is COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@H](C2)N(C)CC[C@@]341.O=P(=O)OO.[H][H].
What is the InChIKey of CID 71316147?
The InChIKey is SPEPHQCUUFDHQK-WUJOFNDPSA-N. The full InChI is InChI=1S/C18H23NO3.HO4P.H2/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-4-5(2)3;/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3;1H;1H/t11-,12-,13-,17-,18-;;/m0../s1.
What are the key properties of CID 71316147?
CID 71316147 has a molecular weight of 399.38 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71316147 is sourced from PubChem (CID 71316147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).