(4S,7E,9R,10S,13E,15R,16S)-11-benzyl-9,15-dihydroxy-4,10,16-trimethyl-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,12-trione

C23H29NO7 — CID 54763704

IUPAC(4S,7E,9R,10S,13E,15R,16S)-11-benzyl-9,15-dihydroxy-4,10,16-trimethyl-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,12-trione
SMILESC[C@@H]1OC(=O)C[C@H](C)OC(=O)/C=C/[C@@H](O)[C@H](C)N(Cc2ccccc2)C(=O)/C=C/[C@H]1O
InChIInChI=1S/C23H29NO7/c1-15-13-23(29)31-17(3)20(26)9-11-21(27)24(14-18-7-5-4-6-8-18)16(2)19(25)10-12-22(28)30-15/h4-12,15-17,19-20,25-26H,13-14H2,1-3H3/b11-9+,12-10+/t15-,16-,17-,19+,20+/m0/s1
InChIKeyQRFXHXZKLSMUTA-HFQKKVNPSA-N
MW431.49 g/mol
LogP1.50
Rot. Bonds2

About (4S,7E,9R,10S,13E,15R,16S)-11-benzyl-9,15-dihydroxy-4,10,16-trimethyl-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,12-trione

(4S,7E,9R,10S,13E,15R,16S)-11-benzyl-9,15-dihydroxy-4,10,16-trimethyl-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,12-trione (PubChem CID 54763704) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is (4S,7E,9R,10S,13E,15R,16S)-11-benzyl-9,15-dihydroxy-4,10,16-trimethyl-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,12-trione.

Molecular Properties

Compound Name(4S,7E,9R,10S,13E,15R,16S)-11-benzyl-9,15-dihydroxy-4,10,16-trimethyl-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,12-trione
PubChem CID54763704
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Name(4S,7E,9R,10S,13E,15R,16S)-11-benzyl-9,15-dihydroxy-4,10,16-trimethyl-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,12-trione
SMILESC[C@@H]1OC(=O)C[C@H](C)OC(=O)/C=C/[C@@H](O)[C@H](C)N(Cc2ccccc2)C(=O)/C=C/[C@H]1O
InChIInChI=1S/C23H29NO7/c1-15-13-23(29)31-17(3)20(26)9-11-21(27)24(14-18-7-5-4-6-8-18)16(2)19(25)10-12-22(28)30-15/h4-12,15-17,19-20,25-26H,13-14H2,1-3H3/b11-9+,12-10+/t15-,16-,17-,19+,20+/m0/s1
InChIKeyQRFXHXZKLSMUTA-HFQKKVNPSA-N
XLogP1.50
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,7E,9R,10S,13E,15R,16S)-11-benzyl-9,15-dihydroxy-4,10,16-trimethyl-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7E,9R,10S,13E,15R,16S)-11-benzyl-9,15-dihydroxy-4,10,16-trimethyl-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,12-trione?
The IUPAC name of (4S,7E,9R,10S,13E,15R,16S)-11-benzyl-9,15-dihydroxy-4,10,16-trimethyl-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,12-trione (CID 54763704) is (4S,7E,9R,10S,13E,15R,16S)-11-benzyl-9,15-dihydroxy-4,10,16-trimethyl-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,12-trione.
What is the SMILES notation for (4S,7E,9R,10S,13E,15R,16S)-11-benzyl-9,15-dihydroxy-4,10,16-trimethyl-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,12-trione?
The canonical SMILES for (4S,7E,9R,10S,13E,15R,16S)-11-benzyl-9,15-dihydroxy-4,10,16-trimethyl-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,12-trione is C[C@@H]1OC(=O)C[C@H](C)OC(=O)/C=C/[C@@H](O)[C@H](C)N(Cc2ccccc2)C(=O)/C=C/[C@H]1O.
What is the InChIKey of (4S,7E,9R,10S,13E,15R,16S)-11-benzyl-9,15-dihydroxy-4,10,16-trimethyl-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,12-trione?
The InChIKey is QRFXHXZKLSMUTA-HFQKKVNPSA-N. The full InChI is InChI=1S/C23H29NO7/c1-15-13-23(29)31-17(3)20(26)9-11-21(27)24(14-18-7-5-4-6-8-18)16(2)19(25)10-12-22(28)30-15/h4-12,15-17,19-20,25-26H,13-14H2,1-3H3/b11-9+,12-10+/t15-,16-,17-,19+,20+/m0/s1.
What are the key properties of (4S,7E,9R,10S,13E,15R,16S)-11-benzyl-9,15-dihydroxy-4,10,16-trimethyl-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,12-trione?
(4S,7E,9R,10S,13E,15R,16S)-11-benzyl-9,15-dihydroxy-4,10,16-trimethyl-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,12-trione has a molecular weight of 431.49 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7E,9R,10S,13E,15R,16S)-11-benzyl-9,15-dihydroxy-4,10,16-trimethyl-1,5-dioxa-11-azacyclohexadeca-7,13-diene-2,6,12-trione is sourced from PubChem (CID 54763704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).