1-[(2R)-1-(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-yloxy)butan-2-yl]pyrrolidine

C28H28NO3P — CID 102270469

IUPAC1-[(2R)-1-(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-yloxy)butan-2-yl]pyrrolidine
SMILESCC[C@H](COp1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1)N1CCCC1
InChIInChI=1S/C28H28NO3P/c1-2-22(29-17-7-8-18-29)19-30-33-31-25-15-13-20-9-3-5-11-23(20)27(25)28-24-12-6-4-10-21(24)14-16-26(28)32-33/h3-6,9-16,22H,2,7-8,17-19H2,1H3/t22-/m1/s1
InChIKeyFJSURAUHRIIUBA-JOCHJYFZSA-N
MW457.51 g/mol
LogP7.90
Rot. Bonds5

About 1-[(2R)-1-(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-yloxy)butan-2-yl]pyrrolidine

1-[(2R)-1-(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-yloxy)butan-2-yl]pyrrolidine (PubChem CID 102270469) has the molecular formula C28H28NO3P and a molecular weight of 457.51 g/mol. Its IUPAC name is 1-[(2R)-1-(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-yloxy)butan-2-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(2R)-1-(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-yloxy)butan-2-yl]pyrrolidine
PubChem CID102270469
Molecular FormulaC28H28NO3P
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name1-[(2R)-1-(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-yloxy)butan-2-yl]pyrrolidine
SMILESCC[C@H](COp1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1)N1CCCC1
InChIInChI=1S/C28H28NO3P/c1-2-22(29-17-7-8-18-29)19-30-33-31-25-15-13-20-9-3-5-11-23(20)27(25)28-24-12-6-4-10-21(24)14-16-26(28)32-33/h3-6,9-16,22H,2,7-8,17-19H2,1H3/t22-/m1/s1
InChIKeyFJSURAUHRIIUBA-JOCHJYFZSA-N
XLogP7.90
TPSA38.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-1-(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-yloxy)butan-2-yl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(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-yloxy)butan-2-yl]pyrrolidine?
The IUPAC name of 1-[(2R)-1-(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-yloxy)butan-2-yl]pyrrolidine (CID 102270469) is 1-[(2R)-1-(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-yloxy)butan-2-yl]pyrrolidine.
What is the SMILES notation for 1-[(2R)-1-(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-yloxy)butan-2-yl]pyrrolidine?
The canonical SMILES for 1-[(2R)-1-(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-yloxy)butan-2-yl]pyrrolidine is CC[C@H](COp1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1)N1CCCC1.
What is the InChIKey of 1-[(2R)-1-(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-yloxy)butan-2-yl]pyrrolidine?
The InChIKey is FJSURAUHRIIUBA-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H28NO3P/c1-2-22(29-17-7-8-18-29)19-30-33-31-25-15-13-20-9-3-5-11-23(20)27(25)28-24-12-6-4-10-21(24)14-16-26(28)32-33/h3-6,9-16,22H,2,7-8,17-19H2,1H3/t22-/m1/s1.
What are the key properties of 1-[(2R)-1-(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-yloxy)butan-2-yl]pyrrolidine?
1-[(2R)-1-(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-yloxy)butan-2-yl]pyrrolidine has a molecular weight of 457.51 g/mol, XLogP of 7.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(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-yloxy)butan-2-yl]pyrrolidine is sourced from PubChem (CID 102270469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).