(2S)-1-benzyl-2-[2-[(10,16-diphenyl-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)oxy]propan-2-yl]pyrrolidine

C46H40NO3P — CID 101476580

IUPAC(2S)-1-benzyl-2-[2-[(10,16-diphenyl-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)oxy]propan-2-yl]pyrrolidine
SMILESCC(C)(Op1oc2c(-c3ccccc3)cc3ccccc3c2c2c(o1)c(-c1ccccc1)cc1ccccc12)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C46H40NO3P/c1-46(2,41-27-16-28-47(41)31-32-17-6-3-7-18-32)50-51-48-44-39(33-19-8-4-9-20-33)29-35-23-12-14-25-37(35)42(44)43-38-26-15-13-24-36(38)30-40(45(43)49-51)34-21-10-5-11-22-34/h3-15,17-26,29-30,41H,16,27-28,31H2,1-2H3/t41-/m0/s1
InChIKeyBCYQDUKWERQUDT-RWYGWLOXSA-N
MW685.80 g/mol
LogP12.80
Rot. Bonds7

About (2S)-1-benzyl-2-[2-[(10,16-diphenyl-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)oxy]propan-2-yl]pyrrolidine

(2S)-1-benzyl-2-[2-[(10,16-diphenyl-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)oxy]propan-2-yl]pyrrolidine (PubChem CID 101476580) has the molecular formula C46H40NO3P and a molecular weight of 685.80 g/mol. Its IUPAC name is (2S)-1-benzyl-2-[2-[(10,16-diphenyl-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)oxy]propan-2-yl]pyrrolidine.

Molecular Properties

Compound Name(2S)-1-benzyl-2-[2-[(10,16-diphenyl-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)oxy]propan-2-yl]pyrrolidine
PubChem CID101476580
Molecular FormulaC46H40NO3P
Molecular Weight685.80 g/mol
Exact Mass685.27
IUPAC Name(2S)-1-benzyl-2-[2-[(10,16-diphenyl-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)oxy]propan-2-yl]pyrrolidine
SMILESCC(C)(Op1oc2c(-c3ccccc3)cc3ccccc3c2c2c(o1)c(-c1ccccc1)cc1ccccc12)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C46H40NO3P/c1-46(2,41-27-16-28-47(41)31-32-17-6-3-7-18-32)50-51-48-44-39(33-19-8-4-9-20-33)29-35-23-12-14-25-37(35)42(44)43-38-26-15-13-24-36(38)30-40(45(43)49-51)34-21-10-5-11-22-34/h3-15,17-26,29-30,41H,16,27-28,31H2,1-2H3/t41-/m0/s1
InChIKeyBCYQDUKWERQUDT-RWYGWLOXSA-N
XLogP12.80
TPSA38.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.80
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-benzyl-2-[2-[(10,16-diphenyl-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)oxy]propan-2-yl]pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-2-[2-[(10,16-diphenyl-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)oxy]propan-2-yl]pyrrolidine?
The IUPAC name of (2S)-1-benzyl-2-[2-[(10,16-diphenyl-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)oxy]propan-2-yl]pyrrolidine (CID 101476580) is (2S)-1-benzyl-2-[2-[(10,16-diphenyl-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)oxy]propan-2-yl]pyrrolidine.
What is the SMILES notation for (2S)-1-benzyl-2-[2-[(10,16-diphenyl-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)oxy]propan-2-yl]pyrrolidine?
The canonical SMILES for (2S)-1-benzyl-2-[2-[(10,16-diphenyl-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)oxy]propan-2-yl]pyrrolidine is CC(C)(Op1oc2c(-c3ccccc3)cc3ccccc3c2c2c(o1)c(-c1ccccc1)cc1ccccc12)[C@@H]1CCCN1Cc1ccccc1.
What is the InChIKey of (2S)-1-benzyl-2-[2-[(10,16-diphenyl-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)oxy]propan-2-yl]pyrrolidine?
The InChIKey is BCYQDUKWERQUDT-RWYGWLOXSA-N. The full InChI is InChI=1S/C46H40NO3P/c1-46(2,41-27-16-28-47(41)31-32-17-6-3-7-18-32)50-51-48-44-39(33-19-8-4-9-20-33)29-35-23-12-14-25-37(35)42(44)43-38-26-15-13-24-36(38)30-40(45(43)49-51)34-21-10-5-11-22-34/h3-15,17-26,29-30,41H,16,27-28,31H2,1-2H3/t41-/m0/s1.
What are the key properties of (2S)-1-benzyl-2-[2-[(10,16-diphenyl-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)oxy]propan-2-yl]pyrrolidine?
(2S)-1-benzyl-2-[2-[(10,16-diphenyl-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)oxy]propan-2-yl]pyrrolidine has a molecular weight of 685.80 g/mol, XLogP of 12.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-2-[2-[(10,16-diphenyl-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)oxy]propan-2-yl]pyrrolidine is sourced from PubChem (CID 101476580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).