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

C31H41NO6 — CID 170990743

IUPAC(1S,4E,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-15-hydroxy-6,6-dimethoxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione
SMILESC=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/C(OC)(OC)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIInChI=1S/C31H41NO6/c1-20-11-9-15-24-28(34)22(3)21(2)27-25(19-23-13-7-6-8-14-23)32-29(35)31(24,27)38-26(33)16-18-30(36-4,37-5)17-10-12-20/h6-9,13-16,18,20-21,24-25,27-28,34H,3,10-12,17,19H2,1-2,4-5H3,(H,32,35)/b15-9+,18-16+/t20-,21+,24-,25-,27-,28+,31+/m0/s1
InChIKeyDOPNODIYSJBEIT-XPWPYBABSA-N
MW523.67 g/mol
LogP4.12
Rot. Bonds4

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

(1S,4E,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-15-hydroxy-6,6-dimethoxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione (PubChem CID 170990743) has the molecular formula C31H41NO6 and a molecular weight of 523.67 g/mol. Its IUPAC name is (1S,4E,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-15-hydroxy-6,6-dimethoxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione.

Molecular Properties

Compound Name(1S,4E,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-15-hydroxy-6,6-dimethoxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione
PubChem CID170990743
Molecular FormulaC31H41NO6
Molecular Weight523.67 g/mol
Exact Mass523.29
IUPAC Name(1S,4E,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-15-hydroxy-6,6-dimethoxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione
SMILESC=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/C(OC)(OC)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIInChI=1S/C31H41NO6/c1-20-11-9-15-24-28(34)22(3)21(2)27-25(19-23-13-7-6-8-14-23)32-29(35)31(24,27)38-26(33)16-18-30(36-4,37-5)17-10-12-20/h6-9,13-16,18,20-21,24-25,27-28,34H,3,10-12,17,19H2,1-2,4-5H3,(H,32,35)/b15-9+,18-16+/t20-,21+,24-,25-,27-,28+,31+/m0/s1
InChIKeyDOPNODIYSJBEIT-XPWPYBABSA-N
XLogP4.12
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4E,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-15-hydroxy-6,6-dimethoxy-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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Frequently Asked Questions

What is the IUPAC name of (1S,4E,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-15-hydroxy-6,6-dimethoxy-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 (1S,4E,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-15-hydroxy-6,6-dimethoxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione (CID 170990743) is (1S,4E,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-15-hydroxy-6,6-dimethoxy-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 (1S,4E,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-15-hydroxy-6,6-dimethoxy-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 (1S,4E,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-15-hydroxy-6,6-dimethoxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione is C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/C(OC)(OC)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O.
What is the InChIKey of (1S,4E,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-15-hydroxy-6,6-dimethoxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione?
The InChIKey is DOPNODIYSJBEIT-XPWPYBABSA-N. The full InChI is InChI=1S/C31H41NO6/c1-20-11-9-15-24-28(34)22(3)21(2)27-25(19-23-13-7-6-8-14-23)32-29(35)31(24,27)38-26(33)16-18-30(36-4,37-5)17-10-12-20/h6-9,13-16,18,20-21,24-25,27-28,34H,3,10-12,17,19H2,1-2,4-5H3,(H,32,35)/b15-9+,18-16+/t20-,21+,24-,25-,27-,28+,31+/m0/s1.
What are the key properties of (1S,4E,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-15-hydroxy-6,6-dimethoxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione?
(1S,4E,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-15-hydroxy-6,6-dimethoxy-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 523.67 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-15-hydroxy-6,6-dimethoxy-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 170990743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).