benzyl (2R)-1-[10,16-bis(3,5-ditert-butyl-4-methoxyphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]pyrrolidine-2-carboxylate

C62H70NO6P — CID 134955605

IUPACbenzyl (2R)-1-[10,16-bis(3,5-ditert-butyl-4-methoxyphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]pyrrolidine-2-carboxylate
SMILESCOc1c(C(C)(C)C)cc(-c2cc3ccccc3c3c2op(N2CCC[C@@H]2C(=O)OCc2ccccc2)oc2c(-c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)cc4ccccc4c23)cc1C(C)(C)C
InChIInChI=1S/C62H70NO6P/c1-59(2,3)47-33-41(34-48(56(47)65-13)60(4,5)6)45-31-39-25-18-20-27-43(39)52-53-44-28-21-19-26-40(44)32-46(42-35-49(61(7,8)9)57(66-14)50(36-42)62(10,11)12)55(53)69-70(68-54(45)52)63-30-22-29-51(63)58(64)67-37-38-23-16-15-17-24-38/h15-21,23-28,31-36,51H,22,29-30,37H2,1-14H3/t51-/m1/s1
InChIKeyIKKBWTWWORWPCP-NLXJDERGSA-N
MW956.22 g/mol
LogP16.98
Rot. Bonds8

About benzyl (2R)-1-[10,16-bis(3,5-ditert-butyl-4-methoxyphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]pyrrolidine-2-carboxylate

benzyl (2R)-1-[10,16-bis(3,5-ditert-butyl-4-methoxyphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]pyrrolidine-2-carboxylate (PubChem CID 134955605) has the molecular formula C62H70NO6P and a molecular weight of 956.22 g/mol. Its IUPAC name is benzyl (2R)-1-[10,16-bis(3,5-ditert-butyl-4-methoxyphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-1-[10,16-bis(3,5-ditert-butyl-4-methoxyphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]pyrrolidine-2-carboxylate
PubChem CID134955605
Molecular FormulaC62H70NO6P
Molecular Weight956.22 g/mol
Exact Mass955.49
IUPAC Namebenzyl (2R)-1-[10,16-bis(3,5-ditert-butyl-4-methoxyphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]pyrrolidine-2-carboxylate
SMILESCOc1c(C(C)(C)C)cc(-c2cc3ccccc3c3c2op(N2CCC[C@@H]2C(=O)OCc2ccccc2)oc2c(-c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)cc4ccccc4c23)cc1C(C)(C)C
InChIInChI=1S/C62H70NO6P/c1-59(2,3)47-33-41(34-48(56(47)65-13)60(4,5)6)45-31-39-25-18-20-27-43(39)52-53-44-28-21-19-26-40(44)32-46(42-35-49(61(7,8)9)57(66-14)50(36-42)62(10,11)12)55(53)69-70(68-54(45)52)63-30-22-29-51(63)58(64)67-37-38-23-16-15-17-24-38/h15-21,23-28,31-36,51H,22,29-30,37H2,1-14H3/t51-/m1/s1
InChIKeyIKKBWTWWORWPCP-NLXJDERGSA-N
XLogP16.98
TPSA74.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.22
LogP ≤ 516.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl (2R)-1-[10,16-bis(3,5-ditert-butyl-4-methoxyphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-1-[10,16-bis(3,5-ditert-butyl-4-methoxyphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2R)-1-[10,16-bis(3,5-ditert-butyl-4-methoxyphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]pyrrolidine-2-carboxylate (CID 134955605) is benzyl (2R)-1-[10,16-bis(3,5-ditert-butyl-4-methoxyphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2R)-1-[10,16-bis(3,5-ditert-butyl-4-methoxyphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2R)-1-[10,16-bis(3,5-ditert-butyl-4-methoxyphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]pyrrolidine-2-carboxylate is COc1c(C(C)(C)C)cc(-c2cc3ccccc3c3c2op(N2CCC[C@@H]2C(=O)OCc2ccccc2)oc2c(-c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)cc4ccccc4c23)cc1C(C)(C)C.
What is the InChIKey of benzyl (2R)-1-[10,16-bis(3,5-ditert-butyl-4-methoxyphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]pyrrolidine-2-carboxylate?
The InChIKey is IKKBWTWWORWPCP-NLXJDERGSA-N. The full InChI is InChI=1S/C62H70NO6P/c1-59(2,3)47-33-41(34-48(56(47)65-13)60(4,5)6)45-31-39-25-18-20-27-43(39)52-53-44-28-21-19-26-40(44)32-46(42-35-49(61(7,8)9)57(66-14)50(36-42)62(10,11)12)55(53)69-70(68-54(45)52)63-30-22-29-51(63)58(64)67-37-38-23-16-15-17-24-38/h15-21,23-28,31-36,51H,22,29-30,37H2,1-14H3/t51-/m1/s1.
What are the key properties of benzyl (2R)-1-[10,16-bis(3,5-ditert-butyl-4-methoxyphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]pyrrolidine-2-carboxylate?
benzyl (2R)-1-[10,16-bis(3,5-ditert-butyl-4-methoxyphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]pyrrolidine-2-carboxylate has a molecular weight of 956.22 g/mol, XLogP of 16.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-1-[10,16-bis(3,5-ditert-butyl-4-methoxyphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 134955605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).