19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione

C29H37NO5 — CID 2919

IUPAC19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione
SMILESC=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O
InChIInChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)
InChIKeyGBOGMAARMMDZGR-UHFFFAOYSA-N
MW479.62 g/mol
LogP3.49
Rot. Bonds2

About 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione

19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione (PubChem CID 2919) has the molecular formula C29H37NO5 and a molecular weight of 479.62 g/mol. Its IUPAC name is 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione.

Molecular Properties

Compound Name19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione
PubChem CID2919
Molecular FormulaC29H37NO5
Molecular Weight479.62 g/mol
Exact Mass479.27
IUPAC Name19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione
SMILESC=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O
InChIInChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)
InChIKeyGBOGMAARMMDZGR-UHFFFAOYSA-N
XLogP3.49
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione with MolForge

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Related Compounds

Cytochalasin E
CID 5458385
Cytochalasin D
CID 5458428
Cytochalasin B
CID 5311281
Cytochalasin H
CID 13892272
Cytochalasin A
CID 5458383
(5R,9R,11E,12aS,13S,15S,15aS,16S,18aS)-4,5,6,7,8,9,10,12a,13,14,15,15a,16,17-Tetradecahydro-5,13-dihydroxy-9,15-dimethyl-14-methylene-16-(phenylmethyl)-2H-oxacyclotetradecino(2,3-d)isoindole-2,18(3H)-dione
CID 6438347
Epoxycytochalasin H
CID 10625000
24-nor-Cytochalasin B
CID 6364615
Cytochalasin Z8
CID 11518356
2H-Oxacyclotetradec[2,3-d]isoindole-2,18(5H)-dione, 16-benzyl-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-5,13-dihydroxy-9,15-dimethyl-14-methylene-, (E,E)-(5S,9R,12aS,13S,15S,15aS,16S,18aS)-
CID 5368686
Cytochalasin Z9
CID 11648385
Cytochalasin S
CID 21725815

Frequently Asked Questions

What is the IUPAC name of 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione?
The IUPAC name of 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione (CID 2919) is 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione.
What is the SMILES notation for 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione?
The canonical SMILES for 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione is C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O.
What is the InChIKey of 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione?
The InChIKey is GBOGMAARMMDZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34).
What are the key properties of 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione?
19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione has a molecular weight of 479.62 g/mol, XLogP of 3.49, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione is sourced from PubChem (CID 2919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).