[13-hydroxy-16-[hydroxy(diphenyl)methyl]-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]-diphenylmethanol

C46H33O6P — CID 135019951

IUPAC[13-hydroxy-16-[hydroxy(diphenyl)methyl]-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]-diphenylmethanol
SMILESO=P1(O)Oc2c(C(O)(c3ccccc3)c3ccccc3)cc3ccccc3c2-c2c(c(C(O)(c3ccccc3)c3ccccc3)cc3ccccc23)O1
InChIInChI=1S/C46H33O6P/c47-45(33-19-5-1-6-20-33,34-21-7-2-8-22-34)39-29-31-17-13-15-27-37(31)41-42-38-28-16-14-18-32(38)30-40(44(42)52-53(49,50)51-43(39)41)46(48,35-23-9-3-10-24-35)36-25-11-4-12-26-36/h1-30,47-48H,(H,49,50)
InChIKeyRBZUKWJDYDRNEE-UHFFFAOYSA-N
MW712.74 g/mol
LogP10.10
Rot. Bonds6

About [13-hydroxy-16-[hydroxy(diphenyl)methyl]-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]-diphenylmethanol

[13-hydroxy-16-[hydroxy(diphenyl)methyl]-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]-diphenylmethanol (PubChem CID 135019951) has the molecular formula C46H33O6P and a molecular weight of 712.74 g/mol. Its IUPAC name is [13-hydroxy-16-[hydroxy(diphenyl)methyl]-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]-diphenylmethanol.

Molecular Properties

Compound Name[13-hydroxy-16-[hydroxy(diphenyl)methyl]-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]-diphenylmethanol
PubChem CID135019951
Molecular FormulaC46H33O6P
Molecular Weight712.74 g/mol
Exact Mass712.20
IUPAC Name[13-hydroxy-16-[hydroxy(diphenyl)methyl]-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]-diphenylmethanol
SMILESO=P1(O)Oc2c(C(O)(c3ccccc3)c3ccccc3)cc3ccccc3c2-c2c(c(C(O)(c3ccccc3)c3ccccc3)cc3ccccc23)O1
InChIInChI=1S/C46H33O6P/c47-45(33-19-5-1-6-20-33,34-21-7-2-8-22-34)39-29-31-17-13-15-27-37(31)41-42-38-28-16-14-18-32(38)30-40(44(42)52-53(49,50)51-43(39)41)46(48,35-23-9-3-10-24-35)36-25-11-4-12-26-36/h1-30,47-48H,(H,49,50)
InChIKeyRBZUKWJDYDRNEE-UHFFFAOYSA-N
XLogP10.10
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.74
LogP ≤ 510.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [13-hydroxy-16-[hydroxy(diphenyl)methyl]-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]-diphenylmethanol with MolForge

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Related Compounds

10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-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
CID 50901900
13-hydroxy-10,16-bis(4-methylphenyl)-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
CID 23110717
13-hydroxy-10,16-bis(4-phenylnaphthalen-2-yl)-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
CID 135081905
13-hydroxy-10,16-bis(2-methoxyphenyl)-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
CID 102147274
10,16-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-13-hydroxy-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
CID 46176937
10,16-di(anthracen-9-yl)-13-hydroxy-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;pyridine
CID 11851157
13-hydroxy-10,16-bis(2-methoxynaphthalen-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 13-oxide
CID 101461300
tert-butyl-[16-[tert-butyl(diphenyl)silyl]-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]-diphenylsilane
CID 72736063
10,16-dicyclohexyl-13-hydroxy-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
CID 23110729
13-hydroxy-10,16-bis[4-nitro-3-(trifluoromethyl)phenyl]-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
CID 102435257
10,16-dihexyl-13-hydroxy-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
CID 23110728
10,16-didecyl-13-hydroxy-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
CID 23110740

Frequently Asked Questions

What is the IUPAC name of [13-hydroxy-16-[hydroxy(diphenyl)methyl]-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]-diphenylmethanol?
The IUPAC name of [13-hydroxy-16-[hydroxy(diphenyl)methyl]-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]-diphenylmethanol (CID 135019951) is [13-hydroxy-16-[hydroxy(diphenyl)methyl]-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]-diphenylmethanol.
What is the SMILES notation for [13-hydroxy-16-[hydroxy(diphenyl)methyl]-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]-diphenylmethanol?
The canonical SMILES for [13-hydroxy-16-[hydroxy(diphenyl)methyl]-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]-diphenylmethanol is O=P1(O)Oc2c(C(O)(c3ccccc3)c3ccccc3)cc3ccccc3c2-c2c(c(C(O)(c3ccccc3)c3ccccc3)cc3ccccc23)O1.
What is the InChIKey of [13-hydroxy-16-[hydroxy(diphenyl)methyl]-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]-diphenylmethanol?
The InChIKey is RBZUKWJDYDRNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33O6P/c47-45(33-19-5-1-6-20-33,34-21-7-2-8-22-34)39-29-31-17-13-15-27-37(31)41-42-38-28-16-14-18-32(38)30-40(44(42)52-53(49,50)51-43(39)41)46(48,35-23-9-3-10-24-35)36-25-11-4-12-26-36/h1-30,47-48H,(H,49,50).
What are the key properties of [13-hydroxy-16-[hydroxy(diphenyl)methyl]-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]-diphenylmethanol?
[13-hydroxy-16-[hydroxy(diphenyl)methyl]-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]-diphenylmethanol has a molecular weight of 712.74 g/mol, XLogP of 10.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [13-hydroxy-16-[hydroxy(diphenyl)methyl]-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]-diphenylmethanol is sourced from PubChem (CID 135019951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).