(1S,5E,7R,9S,11E,13S,14S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,15-triene-3,8,20-trione

C28H33NO7 — CID 44583793

IUPAC(1S,5E,7R,9S,11E,13S,14S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,15-triene-3,8,20-trione
SMILESCC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)O/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIInChI=1S/C28H33NO7/c1-16-9-8-12-20-23(30)18(3)17(2)22-21(15-19-10-6-5-7-11-19)29-25(32)28(20,22)36-26(33)35-14-13-27(4,34)24(16)31/h5-8,10-14,16,20-23,30,34H,9,15H2,1-4H3,(H,29,32)/b12-8+,14-13+/t16-,20-,21-,22-,23+,27+,28+/m0/s1
InChIKeyWDDZJZXADGVZLS-LDTGXJKGSA-N
MW495.57 g/mol
LogP2.99
Rot. Bonds2

About (1S,5E,7R,9S,11E,13S,14S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,15-triene-3,8,20-trione

(1S,5E,7R,9S,11E,13S,14S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,15-triene-3,8,20-trione (PubChem CID 44583793) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is (1S,5E,7R,9S,11E,13S,14S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,15-triene-3,8,20-trione.

Molecular Properties

Compound Name(1S,5E,7R,9S,11E,13S,14S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,15-triene-3,8,20-trione
PubChem CID44583793
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name(1S,5E,7R,9S,11E,13S,14S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,15-triene-3,8,20-trione
SMILESCC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)O/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIInChI=1S/C28H33NO7/c1-16-9-8-12-20-23(30)18(3)17(2)22-21(15-19-10-6-5-7-11-19)29-25(32)28(20,22)36-26(33)35-14-13-27(4,34)24(16)31/h5-8,10-14,16,20-23,30,34H,9,15H2,1-4H3,(H,29,32)/b12-8+,14-13+/t16-,20-,21-,22-,23+,27+,28+/m0/s1
InChIKeyWDDZJZXADGVZLS-LDTGXJKGSA-N
XLogP2.99
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5E,7R,9S,11E,13S,14S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,15-triene-3,8,20-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5E,7R,9S,11E,13S,14S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,15-triene-3,8,20-trione?
The IUPAC name of (1S,5E,7R,9S,11E,13S,14S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,15-triene-3,8,20-trione (CID 44583793) is (1S,5E,7R,9S,11E,13S,14S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,15-triene-3,8,20-trione.
What is the SMILES notation for (1S,5E,7R,9S,11E,13S,14S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,15-triene-3,8,20-trione?
The canonical SMILES for (1S,5E,7R,9S,11E,13S,14S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,15-triene-3,8,20-trione is CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)O/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O.
What is the InChIKey of (1S,5E,7R,9S,11E,13S,14S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,15-triene-3,8,20-trione?
The InChIKey is WDDZJZXADGVZLS-LDTGXJKGSA-N. The full InChI is InChI=1S/C28H33NO7/c1-16-9-8-12-20-23(30)18(3)17(2)22-21(15-19-10-6-5-7-11-19)29-25(32)28(20,22)36-26(33)35-14-13-27(4,34)24(16)31/h5-8,10-14,16,20-23,30,34H,9,15H2,1-4H3,(H,29,32)/b12-8+,14-13+/t16-,20-,21-,22-,23+,27+,28+/m0/s1.
What are the key properties of (1S,5E,7R,9S,11E,13S,14S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,15-triene-3,8,20-trione?
(1S,5E,7R,9S,11E,13S,14S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,15-triene-3,8,20-trione has a molecular weight of 495.57 g/mol, XLogP of 2.99, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5E,7R,9S,11E,13S,14S,17S,18S)-18-benzyl-7,14-dihydroxy-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,15-triene-3,8,20-trione is sourced from PubChem (CID 44583793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).