[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide;propan-1-ol

C37H36NO6P — CID 139194699

IUPAC[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide;propan-1-ol
SMILESCCCO.O=P1([O-])Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1.[NH3+][C@@H](c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C20H13O4P.C14H15NO.C3H8O/c21-25(22)23-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)24-25;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-2-3-4/h1-12H,(H,21,22);1-10,13-14,16H,15H2;4H,2-3H2,1H3/t;13-,14+;/m.0./s1
InChIKeyFVJJWGLWZYSCFN-KNNBARMJSA-N
MW621.67 g/mol
LogP6.99
Rot. Bonds4

About [(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide;propan-1-ol

[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide;propan-1-ol (PubChem CID 139194699) has the molecular formula C37H36NO6P and a molecular weight of 621.67 g/mol. Its IUPAC name is [(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide;propan-1-ol.

Molecular Properties

Compound Name[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide;propan-1-ol
PubChem CID139194699
Molecular FormulaC37H36NO6P
Molecular Weight621.67 g/mol
Exact Mass621.23
IUPAC Name[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide;propan-1-ol
SMILESCCCO.O=P1([O-])Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1.[NH3+][C@@H](c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C20H13O4P.C14H15NO.C3H8O/c21-25(22)23-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)24-25;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-2-3-4/h1-12H,(H,21,22);1-10,13-14,16H,15H2;4H,2-3H2,1H3/t;13-,14+;/m.0./s1
InChIKeyFVJJWGLWZYSCFN-KNNBARMJSA-N
XLogP6.99
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.67
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide;propan-1-ol with MolForge

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Related Compounds

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(13-hydroxy-13-oxo-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl)-diphenylphosphane
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CID 14545547

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide;propan-1-ol?
The IUPAC name of [(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide;propan-1-ol (CID 139194699) is [(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide;propan-1-ol.
What is the SMILES notation for [(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide;propan-1-ol?
The canonical SMILES for [(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide;propan-1-ol is CCCO.O=P1([O-])Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1.[NH3+][C@@H](c1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of [(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide;propan-1-ol?
The InChIKey is FVJJWGLWZYSCFN-KNNBARMJSA-N. The full InChI is InChI=1S/C20H13O4P.C14H15NO.C3H8O/c21-25(22)23-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)24-25;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-2-3-4/h1-12H,(H,21,22);1-10,13-14,16H,15H2;4H,2-3H2,1H3/t;13-,14+;/m.0./s1.
What are the key properties of [(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide;propan-1-ol?
[(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide;propan-1-ol has a molecular weight of 621.67 g/mol, XLogP of 6.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-hydroxy-1,2-diphenylethyl]azanium;13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide;propan-1-ol is sourced from PubChem (CID 139194699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).