(1R,14S)-21-ethyl-8,17-dimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one

C23H23NO3 — CID 102474479

IUPAC(1R,14S)-21-ethyl-8,17-dimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one
SMILESCCN1C[C@H]2c3c(c4cc(C)ccc4oc3=O)OC[C@@H]2c2cc(C)ccc21
InChIInChI=1S/C23H23NO3/c1-4-24-11-17-18(15-9-13(2)5-7-19(15)24)12-26-22-16-10-14(3)6-8-20(16)27-23(25)21(17)22/h5-10,17-18H,4,11-12H2,1-3H3/t17-,18-/m1/s1
InChIKeyNAGNCBOOCYLMCO-QZTJIDSGSA-N
MW361.44 g/mol
LogP4.51
Rot. Bonds1

About (1R,14S)-21-ethyl-8,17-dimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one

(1R,14S)-21-ethyl-8,17-dimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one (PubChem CID 102474479) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is (1R,14S)-21-ethyl-8,17-dimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one.

Molecular Properties

Compound Name(1R,14S)-21-ethyl-8,17-dimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one
PubChem CID102474479
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name(1R,14S)-21-ethyl-8,17-dimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one
SMILESCCN1C[C@H]2c3c(c4cc(C)ccc4oc3=O)OC[C@@H]2c2cc(C)ccc21
InChIInChI=1S/C23H23NO3/c1-4-24-11-17-18(15-9-13(2)5-7-19(15)24)12-26-22-16-10-14(3)6-8-20(16)27-23(25)21(17)22/h5-10,17-18H,4,11-12H2,1-3H3/t17-,18-/m1/s1
InChIKeyNAGNCBOOCYLMCO-QZTJIDSGSA-N
XLogP4.51
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,14S)-21-ethyl-8,17-dimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one with MolForge

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Related Compounds

(1S,14S)-8,17,21-trimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one
CID 102474485
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Frequently Asked Questions

What is the IUPAC name of (1R,14S)-21-ethyl-8,17-dimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one?
The IUPAC name of (1R,14S)-21-ethyl-8,17-dimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one (CID 102474479) is (1R,14S)-21-ethyl-8,17-dimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one.
What is the SMILES notation for (1R,14S)-21-ethyl-8,17-dimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one?
The canonical SMILES for (1R,14S)-21-ethyl-8,17-dimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one is CCN1C[C@H]2c3c(c4cc(C)ccc4oc3=O)OC[C@@H]2c2cc(C)ccc21.
What is the InChIKey of (1R,14S)-21-ethyl-8,17-dimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one?
The InChIKey is NAGNCBOOCYLMCO-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H23NO3/c1-4-24-11-17-18(15-9-13(2)5-7-19(15)24)12-26-22-16-10-14(3)6-8-20(16)27-23(25)21(17)22/h5-10,17-18H,4,11-12H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of (1R,14S)-21-ethyl-8,17-dimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one?
(1R,14S)-21-ethyl-8,17-dimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one has a molecular weight of 361.44 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14S)-21-ethyl-8,17-dimethyl-4,12-dioxa-21-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),5(10),6,8,15(20),16,18-heptaen-3-one is sourced from PubChem (CID 102474479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).