(1S,12S,13R,16S,20S,21R)-3,16,23-trimethyl-15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraen-18-one

C22H26N2O3 — CID 118715142

IUPAC(1S,12S,13R,16S,20S,21R)-3,16,23-trimethyl-15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraen-18-one
SMILESCN1[C@H]2C[C@@H]3[C@@H](CO[C@@]4(C)OC(=O)C[C@@H]34)[C@@H]1Cc1c2n(C)c2ccccc12
InChIInChI=1S/C22H26N2O3/c1-22-16(10-20(25)27-22)13-8-19-21-14(9-18(23(19)2)15(13)11-26-22)12-6-4-5-7-17(12)24(21)3/h4-7,13,15-16,18-19H,8-11H2,1-3H3/t13-,15-,16+,18+,19+,22+/m1/s1
InChIKeyHIJSJXVEJVBFFC-ZPPAPSBDSA-N
MW366.46 g/mol
LogP3.02
Rot. Bonds

About (1S,12S,13R,16S,20S,21R)-3,16,23-trimethyl-15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraen-18-one

(1S,12S,13R,16S,20S,21R)-3,16,23-trimethyl-15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraen-18-one (PubChem CID 118715142) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (1S,12S,13R,16S,20S,21R)-3,16,23-trimethyl-15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraen-18-one.

Molecular Properties

Compound Name(1S,12S,13R,16S,20S,21R)-3,16,23-trimethyl-15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraen-18-one
PubChem CID118715142
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(1S,12S,13R,16S,20S,21R)-3,16,23-trimethyl-15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraen-18-one
SMILESCN1[C@H]2C[C@@H]3[C@@H](CO[C@@]4(C)OC(=O)C[C@@H]34)[C@@H]1Cc1c2n(C)c2ccccc12
InChIInChI=1S/C22H26N2O3/c1-22-16(10-20(25)27-22)13-8-19-21-14(9-18(23(19)2)15(13)11-26-22)12-6-4-5-7-17(12)24(21)3/h4-7,13,15-16,18-19H,8-11H2,1-3H3/t13-,15-,16+,18+,19+,22+/m1/s1
InChIKeyHIJSJXVEJVBFFC-ZPPAPSBDSA-N
XLogP3.02
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1S,12S,13R,16S,20S,21R)-3,16,23-trimethyl-15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12S,13R,16S,20S,21R)-3,16,23-trimethyl-15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraen-18-one?
The IUPAC name of (1S,12S,13R,16S,20S,21R)-3,16,23-trimethyl-15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraen-18-one (CID 118715142) is (1S,12S,13R,16S,20S,21R)-3,16,23-trimethyl-15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraen-18-one.
What is the SMILES notation for (1S,12S,13R,16S,20S,21R)-3,16,23-trimethyl-15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraen-18-one?
The canonical SMILES for (1S,12S,13R,16S,20S,21R)-3,16,23-trimethyl-15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraen-18-one is CN1[C@H]2C[C@@H]3[C@@H](CO[C@@]4(C)OC(=O)C[C@@H]34)[C@@H]1Cc1c2n(C)c2ccccc12.
What is the InChIKey of (1S,12S,13R,16S,20S,21R)-3,16,23-trimethyl-15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraen-18-one?
The InChIKey is HIJSJXVEJVBFFC-ZPPAPSBDSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-22-16(10-20(25)27-22)13-8-19-21-14(9-18(23(19)2)15(13)11-26-22)12-6-4-5-7-17(12)24(21)3/h4-7,13,15-16,18-19H,8-11H2,1-3H3/t13-,15-,16+,18+,19+,22+/m1/s1.
What are the key properties of (1S,12S,13R,16S,20S,21R)-3,16,23-trimethyl-15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraen-18-one?
(1S,12S,13R,16S,20S,21R)-3,16,23-trimethyl-15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraen-18-one has a molecular weight of 366.46 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,13R,16S,20S,21R)-3,16,23-trimethyl-15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraen-18-one is sourced from PubChem (CID 118715142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).