(2R,3R,4S,7R,8S,9S,11R,12R,13S,16R,17S,18S)-20-(2-methoxyethyl)-22,24-dioxa-20-azanonacyclo[8.8.3.12,9.14,7.111,18.113,16.01,10.03,8.012,17]pentacosa-5,14-diene-19,21-dione

C25H27NO5 — CID 15307164

IUPAC(2R,3R,4S,7R,8S,9S,11R,12R,13S,16R,17S,18S)-20-(2-methoxyethyl)-22,24-dioxa-20-azanonacyclo[8.8.3.12,9.14,7.111,18.113,16.01,10.03,8.012,17]pentacosa-5,14-diene-19,21-dione
SMILESCOCCN1C(=O)C23[C@@H]4O[C@@H]([C@@H]5[C@H]4[C@@H]4C=C[C@H]5C4)C2(C1=O)[C@@H]1O[C@H]3[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C25H27NO5/c1-29-7-6-26-22(27)24-18-14-10-2-3-11(8-10)15(14)19(30-18)25(24,23(26)28)21-17-13-5-4-12(9-13)16(17)20(24)31-21/h2-5,10-21H,6-9H2,1H3/t10-,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21-,24?,25?
InChIKeyVAOWWUFVPMLFSZ-CMBRJNPESA-N
MW421.49 g/mol
LogP1.41
Rot. Bonds3

About (2R,3R,4S,7R,8S,9S,11R,12R,13S,16R,17S,18S)-20-(2-methoxyethyl)-22,24-dioxa-20-azanonacyclo[8.8.3.12,9.14,7.111,18.113,16.01,10.03,8.012,17]pentacosa-5,14-diene-19,21-dione

(2R,3R,4S,7R,8S,9S,11R,12R,13S,16R,17S,18S)-20-(2-methoxyethyl)-22,24-dioxa-20-azanonacyclo[8.8.3.12,9.14,7.111,18.113,16.01,10.03,8.012,17]pentacosa-5,14-diene-19,21-dione (PubChem CID 15307164) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is (2R,3R,4S,7R,8S,9S,11R,12R,13S,16R,17S,18S)-20-(2-methoxyethyl)-22,24-dioxa-20-azanonacyclo[8.8.3.12,9.14,7.111,18.113,16.01,10.03,8.012,17]pentacosa-5,14-diene-19,21-dione.

Molecular Properties

Compound Name(2R,3R,4S,7R,8S,9S,11R,12R,13S,16R,17S,18S)-20-(2-methoxyethyl)-22,24-dioxa-20-azanonacyclo[8.8.3.12,9.14,7.111,18.113,16.01,10.03,8.012,17]pentacosa-5,14-diene-19,21-dione
PubChem CID15307164
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name(2R,3R,4S,7R,8S,9S,11R,12R,13S,16R,17S,18S)-20-(2-methoxyethyl)-22,24-dioxa-20-azanonacyclo[8.8.3.12,9.14,7.111,18.113,16.01,10.03,8.012,17]pentacosa-5,14-diene-19,21-dione
SMILESCOCCN1C(=O)C23[C@@H]4O[C@@H]([C@@H]5[C@H]4[C@@H]4C=C[C@H]5C4)C2(C1=O)[C@@H]1O[C@H]3[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C25H27NO5/c1-29-7-6-26-22(27)24-18-14-10-2-3-11(8-10)15(14)19(30-18)25(24,23(26)28)21-17-13-5-4-12(9-13)16(17)20(24)31-21/h2-5,10-21H,6-9H2,1H3/t10-,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21-,24?,25?
InChIKeyVAOWWUFVPMLFSZ-CMBRJNPESA-N
XLogP1.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,7R,8S,9S,11R,12R,13S,16R,17S,18S)-20-(2-methoxyethyl)-22,24-dioxa-20-azanonacyclo[8.8.3.12,9.14,7.111,18.113,16.01,10.03,8.012,17]pentacosa-5,14-diene-19,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,7R,8S,9S,11R,12R,13S,16R,17S,18S)-20-(2-methoxyethyl)-22,24-dioxa-20-azanonacyclo[8.8.3.12,9.14,7.111,18.113,16.01,10.03,8.012,17]pentacosa-5,14-diene-19,21-dione?
The IUPAC name of (2R,3R,4S,7R,8S,9S,11R,12R,13S,16R,17S,18S)-20-(2-methoxyethyl)-22,24-dioxa-20-azanonacyclo[8.8.3.12,9.14,7.111,18.113,16.01,10.03,8.012,17]pentacosa-5,14-diene-19,21-dione (CID 15307164) is (2R,3R,4S,7R,8S,9S,11R,12R,13S,16R,17S,18S)-20-(2-methoxyethyl)-22,24-dioxa-20-azanonacyclo[8.8.3.12,9.14,7.111,18.113,16.01,10.03,8.012,17]pentacosa-5,14-diene-19,21-dione.
What is the SMILES notation for (2R,3R,4S,7R,8S,9S,11R,12R,13S,16R,17S,18S)-20-(2-methoxyethyl)-22,24-dioxa-20-azanonacyclo[8.8.3.12,9.14,7.111,18.113,16.01,10.03,8.012,17]pentacosa-5,14-diene-19,21-dione?
The canonical SMILES for (2R,3R,4S,7R,8S,9S,11R,12R,13S,16R,17S,18S)-20-(2-methoxyethyl)-22,24-dioxa-20-azanonacyclo[8.8.3.12,9.14,7.111,18.113,16.01,10.03,8.012,17]pentacosa-5,14-diene-19,21-dione is COCCN1C(=O)C23[C@@H]4O[C@@H]([C@@H]5[C@H]4[C@@H]4C=C[C@H]5C4)C2(C1=O)[C@@H]1O[C@H]3[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (2R,3R,4S,7R,8S,9S,11R,12R,13S,16R,17S,18S)-20-(2-methoxyethyl)-22,24-dioxa-20-azanonacyclo[8.8.3.12,9.14,7.111,18.113,16.01,10.03,8.012,17]pentacosa-5,14-diene-19,21-dione?
The InChIKey is VAOWWUFVPMLFSZ-CMBRJNPESA-N. The full InChI is InChI=1S/C25H27NO5/c1-29-7-6-26-22(27)24-18-14-10-2-3-11(8-10)15(14)19(30-18)25(24,23(26)28)21-17-13-5-4-12(9-13)16(17)20(24)31-21/h2-5,10-21H,6-9H2,1H3/t10-,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21-,24?,25?.
What are the key properties of (2R,3R,4S,7R,8S,9S,11R,12R,13S,16R,17S,18S)-20-(2-methoxyethyl)-22,24-dioxa-20-azanonacyclo[8.8.3.12,9.14,7.111,18.113,16.01,10.03,8.012,17]pentacosa-5,14-diene-19,21-dione?
(2R,3R,4S,7R,8S,9S,11R,12R,13S,16R,17S,18S)-20-(2-methoxyethyl)-22,24-dioxa-20-azanonacyclo[8.8.3.12,9.14,7.111,18.113,16.01,10.03,8.012,17]pentacosa-5,14-diene-19,21-dione has a molecular weight of 421.49 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,7R,8S,9S,11R,12R,13S,16R,17S,18S)-20-(2-methoxyethyl)-22,24-dioxa-20-azanonacyclo[8.8.3.12,9.14,7.111,18.113,16.01,10.03,8.012,17]pentacosa-5,14-diene-19,21-dione is sourced from PubChem (CID 15307164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).