[(1S,17S,19R,24R)-25-benzoyl-9-(diethylamino)-8,10-dioxa-18,25-diaza-9-phosphapentacyclo[15.8.0.02,7.011,16.019,24]pentacosa-2,4,6,11,13,15-hexaen-18-yl]-phenylmethanone

C38H40N3O4P — CID 102251061

IUPAC[(1S,17S,19R,24R)-25-benzoyl-9-(diethylamino)-8,10-dioxa-18,25-diaza-9-phosphapentacyclo[15.8.0.02,7.011,16.019,24]pentacosa-2,4,6,11,13,15-hexaen-18-yl]-phenylmethanone
SMILESCCN(CC)P1Oc2ccccc2[C@H]2[C@H](c3ccccc3O1)N(C(=O)c1ccccc1)[C@@H]1CCCC[C@H]1N2C(=O)c1ccccc1
InChIInChI=1S/C38H40N3O4P/c1-3-39(4-2)46-44-33-25-15-11-21-29(33)35-36(30-22-12-16-26-34(30)45-46)41(38(43)28-19-9-6-10-20-28)32-24-14-13-23-31(32)40(35)37(42)27-17-7-5-8-18-27/h5-12,15-22,25-26,31-32,35-36H,3-4,13-14,23-24H2,1-2H3/t31-,32-,35+,36+/m1/s1
InChIKeyVHKSDJTXOHYRLB-VPZGHRDASA-N
MW633.73 g/mol
LogP8.42
Rot. Bonds5

About [(1S,17S,19R,24R)-25-benzoyl-9-(diethylamino)-8,10-dioxa-18,25-diaza-9-phosphapentacyclo[15.8.0.02,7.011,16.019,24]pentacosa-2,4,6,11,13,15-hexaen-18-yl]-phenylmethanone

[(1S,17S,19R,24R)-25-benzoyl-9-(diethylamino)-8,10-dioxa-18,25-diaza-9-phosphapentacyclo[15.8.0.02,7.011,16.019,24]pentacosa-2,4,6,11,13,15-hexaen-18-yl]-phenylmethanone (PubChem CID 102251061) has the molecular formula C38H40N3O4P and a molecular weight of 633.73 g/mol. Its IUPAC name is [(1S,17S,19R,24R)-25-benzoyl-9-(diethylamino)-8,10-dioxa-18,25-diaza-9-phosphapentacyclo[15.8.0.02,7.011,16.019,24]pentacosa-2,4,6,11,13,15-hexaen-18-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,17S,19R,24R)-25-benzoyl-9-(diethylamino)-8,10-dioxa-18,25-diaza-9-phosphapentacyclo[15.8.0.02,7.011,16.019,24]pentacosa-2,4,6,11,13,15-hexaen-18-yl]-phenylmethanone
PubChem CID102251061
Molecular FormulaC38H40N3O4P
Molecular Weight633.73 g/mol
Exact Mass633.28
IUPAC Name[(1S,17S,19R,24R)-25-benzoyl-9-(diethylamino)-8,10-dioxa-18,25-diaza-9-phosphapentacyclo[15.8.0.02,7.011,16.019,24]pentacosa-2,4,6,11,13,15-hexaen-18-yl]-phenylmethanone
SMILESCCN(CC)P1Oc2ccccc2[C@H]2[C@H](c3ccccc3O1)N(C(=O)c1ccccc1)[C@@H]1CCCC[C@H]1N2C(=O)c1ccccc1
InChIInChI=1S/C38H40N3O4P/c1-3-39(4-2)46-44-33-25-15-11-21-29(33)35-36(30-22-12-16-26-34(30)45-46)41(38(43)28-19-9-6-10-20-28)32-24-14-13-23-31(32)40(35)37(42)27-17-7-5-8-18-27/h5-12,15-22,25-26,31-32,35-36H,3-4,13-14,23-24H2,1-2H3/t31-,32-,35+,36+/m1/s1
InChIKeyVHKSDJTXOHYRLB-VPZGHRDASA-N
XLogP8.42
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.73
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,17S,19R,24R)-25-benzoyl-9-(diethylamino)-8,10-dioxa-18,25-diaza-9-phosphapentacyclo[15.8.0.02,7.011,16.019,24]pentacosa-2,4,6,11,13,15-hexaen-18-yl]-phenylmethanone 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 [(1S,17S,19R,24R)-25-benzoyl-9-(diethylamino)-8,10-dioxa-18,25-diaza-9-phosphapentacyclo[15.8.0.02,7.011,16.019,24]pentacosa-2,4,6,11,13,15-hexaen-18-yl]-phenylmethanone?
The IUPAC name of [(1S,17S,19R,24R)-25-benzoyl-9-(diethylamino)-8,10-dioxa-18,25-diaza-9-phosphapentacyclo[15.8.0.02,7.011,16.019,24]pentacosa-2,4,6,11,13,15-hexaen-18-yl]-phenylmethanone (CID 102251061) is [(1S,17S,19R,24R)-25-benzoyl-9-(diethylamino)-8,10-dioxa-18,25-diaza-9-phosphapentacyclo[15.8.0.02,7.011,16.019,24]pentacosa-2,4,6,11,13,15-hexaen-18-yl]-phenylmethanone.
What is the SMILES notation for [(1S,17S,19R,24R)-25-benzoyl-9-(diethylamino)-8,10-dioxa-18,25-diaza-9-phosphapentacyclo[15.8.0.02,7.011,16.019,24]pentacosa-2,4,6,11,13,15-hexaen-18-yl]-phenylmethanone?
The canonical SMILES for [(1S,17S,19R,24R)-25-benzoyl-9-(diethylamino)-8,10-dioxa-18,25-diaza-9-phosphapentacyclo[15.8.0.02,7.011,16.019,24]pentacosa-2,4,6,11,13,15-hexaen-18-yl]-phenylmethanone is CCN(CC)P1Oc2ccccc2[C@H]2[C@H](c3ccccc3O1)N(C(=O)c1ccccc1)[C@@H]1CCCC[C@H]1N2C(=O)c1ccccc1.
What is the InChIKey of [(1S,17S,19R,24R)-25-benzoyl-9-(diethylamino)-8,10-dioxa-18,25-diaza-9-phosphapentacyclo[15.8.0.02,7.011,16.019,24]pentacosa-2,4,6,11,13,15-hexaen-18-yl]-phenylmethanone?
The InChIKey is VHKSDJTXOHYRLB-VPZGHRDASA-N. The full InChI is InChI=1S/C38H40N3O4P/c1-3-39(4-2)46-44-33-25-15-11-21-29(33)35-36(30-22-12-16-26-34(30)45-46)41(38(43)28-19-9-6-10-20-28)32-24-14-13-23-31(32)40(35)37(42)27-17-7-5-8-18-27/h5-12,15-22,25-26,31-32,35-36H,3-4,13-14,23-24H2,1-2H3/t31-,32-,35+,36+/m1/s1.
What are the key properties of [(1S,17S,19R,24R)-25-benzoyl-9-(diethylamino)-8,10-dioxa-18,25-diaza-9-phosphapentacyclo[15.8.0.02,7.011,16.019,24]pentacosa-2,4,6,11,13,15-hexaen-18-yl]-phenylmethanone?
[(1S,17S,19R,24R)-25-benzoyl-9-(diethylamino)-8,10-dioxa-18,25-diaza-9-phosphapentacyclo[15.8.0.02,7.011,16.019,24]pentacosa-2,4,6,11,13,15-hexaen-18-yl]-phenylmethanone has a molecular weight of 633.73 g/mol, XLogP of 8.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,17S,19R,24R)-25-benzoyl-9-(diethylamino)-8,10-dioxa-18,25-diaza-9-phosphapentacyclo[15.8.0.02,7.011,16.019,24]pentacosa-2,4,6,11,13,15-hexaen-18-yl]-phenylmethanone is sourced from PubChem (CID 102251061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).