(1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one

C22H29NO3 — CID 90671719

IUPAC(1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one
SMILESC=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)C5OCCN5[C@H]1O[C@@H]3C[C@@H]24
InChIInChI=1S/C22H29NO3/c1-12-13-4-7-22(17(12)24)15(10-13)21-6-3-5-20(2)14(21)11-16(22)26-19(21)23-8-9-25-18(20)23/h13-16,18-19H,1,3-11H2,2H3/t13-,14+,15-,16+,18?,19-,20+,21-,22+/m0/s1
InChIKeyLEZMMRATPABCNQ-LEUZYGODSA-N
MW355.48 g/mol
LogP3.12
Rot. Bonds

About (1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one

(1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one (PubChem CID 90671719) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one.

Molecular Properties

Compound Name(1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one
PubChem CID90671719
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one
SMILESC=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)C5OCCN5[C@H]1O[C@@H]3C[C@@H]24
InChIInChI=1S/C22H29NO3/c1-12-13-4-7-22(17(12)24)15(10-13)21-6-3-5-20(2)14(21)11-16(22)26-19(21)23-8-9-25-18(20)23/h13-16,18-19H,1,3-11H2,2H3/t13-,14+,15-,16+,18?,19-,20+,21-,22+/m0/s1
InChIKeyLEZMMRATPABCNQ-LEUZYGODSA-N
XLogP3.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one?
The IUPAC name of (1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one (CID 90671719) is (1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one.
What is the SMILES notation for (1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one?
The canonical SMILES for (1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one is C=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)C5OCCN5[C@H]1O[C@@H]3C[C@@H]24.
What is the InChIKey of (1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one?
The InChIKey is LEZMMRATPABCNQ-LEUZYGODSA-N. The full InChI is InChI=1S/C22H29NO3/c1-12-13-4-7-22(17(12)24)15(10-13)21-6-3-5-20(2)14(21)11-16(22)26-19(21)23-8-9-25-18(20)23/h13-16,18-19H,1,3-11H2,2H3/t13-,14+,15-,16+,18?,19-,20+,21-,22+/m0/s1.
What are the key properties of (1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one?
(1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one has a molecular weight of 355.48 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one is sourced from PubChem (CID 90671719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).