(1R,10R,14S,15S,17R,18R,19R)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione

C29H35NO5 — CID 162991383

IUPAC(1R,10R,14S,15S,17R,18R,19R)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione
SMILESC=C1[C@@H](O)[C@@H]2C=CC[C@H](C)CCCC(=O)C=CC(=O)O[C@@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@H]1C
InChIInChI=1S/C29H35NO5/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/h4-6,8,11-12,14-16,18-19,23-24,26-27,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/t18-,19+,23+,24-,26-,27-,29+/m1/s1
InChIKeyZMAODHOXRBLOQO-LSPGTWENSA-N
MW477.60 g/mol
LogP3.70
Rot. Bonds2

About (1R,10R,14S,15S,17R,18R,19R)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione

(1R,10R,14S,15S,17R,18R,19R)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione (PubChem CID 162991383) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is (1R,10R,14S,15S,17R,18R,19R)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione.

Molecular Properties

Compound Name(1R,10R,14S,15S,17R,18R,19R)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione
PubChem CID162991383
Molecular FormulaC29H35NO5
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Name(1R,10R,14S,15S,17R,18R,19R)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione
SMILESC=C1[C@@H](O)[C@@H]2C=CC[C@H](C)CCCC(=O)C=CC(=O)O[C@@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@H]1C
InChIInChI=1S/C29H35NO5/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/h4-6,8,11-12,14-16,18-19,23-24,26-27,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/t18-,19+,23+,24-,26-,27-,29+/m1/s1
InChIKeyZMAODHOXRBLOQO-LSPGTWENSA-N
XLogP3.70
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,10R,14S,15S,17R,18R,19R)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10R,14S,15S,17R,18R,19R)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione?
The IUPAC name of (1R,10R,14S,15S,17R,18R,19R)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione (CID 162991383) is (1R,10R,14S,15S,17R,18R,19R)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione.
What is the SMILES notation for (1R,10R,14S,15S,17R,18R,19R)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione?
The canonical SMILES for (1R,10R,14S,15S,17R,18R,19R)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione is C=C1[C@@H](O)[C@@H]2C=CC[C@H](C)CCCC(=O)C=CC(=O)O[C@@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@H]1C.
What is the InChIKey of (1R,10R,14S,15S,17R,18R,19R)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione?
The InChIKey is ZMAODHOXRBLOQO-LSPGTWENSA-N. The full InChI is InChI=1S/C29H35NO5/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/h4-6,8,11-12,14-16,18-19,23-24,26-27,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/t18-,19+,23+,24-,26-,27-,29+/m1/s1.
What are the key properties of (1R,10R,14S,15S,17R,18R,19R)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione?
(1R,10R,14S,15S,17R,18R,19R)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione has a molecular weight of 477.60 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,14S,15S,17R,18R,19R)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione is sourced from PubChem (CID 162991383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).