(2S,6S,7R,8E,12S,13R,14E)-5-benzyl-7,13-dihydroxy-2,6,12-trimethyl-1,11-dioxa-5-azacyclohexadeca-8,14-diene-4,10,16-trione

C23H29NO7 — CID 54763805

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

About (2S,6S,7R,8E,12S,13R,14E)-5-benzyl-7,13-dihydroxy-2,6,12-trimethyl-1,11-dioxa-5-azacyclohexadeca-8,14-diene-4,10,16-trione

(2S,6S,7R,8E,12S,13R,14E)-5-benzyl-7,13-dihydroxy-2,6,12-trimethyl-1,11-dioxa-5-azacyclohexadeca-8,14-diene-4,10,16-trione (PubChem CID 54763805) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is (2S,6S,7R,8E,12S,13R,14E)-5-benzyl-7,13-dihydroxy-2,6,12-trimethyl-1,11-dioxa-5-azacyclohexadeca-8,14-diene-4,10,16-trione.

Molecular Properties

Compound Name(2S,6S,7R,8E,12S,13R,14E)-5-benzyl-7,13-dihydroxy-2,6,12-trimethyl-1,11-dioxa-5-azacyclohexadeca-8,14-diene-4,10,16-trione
PubChem CID54763805
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Name(2S,6S,7R,8E,12S,13R,14E)-5-benzyl-7,13-dihydroxy-2,6,12-trimethyl-1,11-dioxa-5-azacyclohexadeca-8,14-diene-4,10,16-trione
SMILESC[C@@H]1OC(=O)/C=C/[C@@H](O)[C@H](C)N(Cc2ccccc2)C(=O)C[C@H](C)OC(=O)/C=C/[C@H]1O
InChIInChI=1S/C23H29NO7/c1-15-13-21(27)24(14-18-7-5-4-6-8-18)16(2)19(25)9-11-23(29)31-17(3)20(26)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
InChIKeyRFCXDCFDSHKNQO-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 (2S,6S,7R,8E,12S,13R,14E)-5-benzyl-7,13-dihydroxy-2,6,12-trimethyl-1,11-dioxa-5-azacyclohexadeca-8,14-diene-4,10,16-trione with MolForge

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Related Compounds

2-[(2S,3S,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 53382550
methyl 2-[(2S,3R,6R)-3-[(2-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382555
methyl 2-[(2S,3S,6S)-3-[(4-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382584
methyl 2-[(2S,3S,6S)-3-[(3-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382598
N-Benzyl-N-(2-hydroxy-3-methacryloyloxypropyl)glycine
CID 127771
(4S)-7-benzyl-4-ethyl-4-hydroxy-1H-pyrano[3,4-c]pyridine-3,8-dione
CID 12000503
2-[(2S,3R,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54640620
2-[(2R,3S,6S)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54640621
2-[(2S,3R,6S)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54640622
2-[(2R,3S,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54640623
2-[(2R,3R,6S)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54640624
2-[(2S,3S,6S)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54640625

Frequently Asked Questions

What is the IUPAC name of (2S,6S,7R,8E,12S,13R,14E)-5-benzyl-7,13-dihydroxy-2,6,12-trimethyl-1,11-dioxa-5-azacyclohexadeca-8,14-diene-4,10,16-trione?
The IUPAC name of (2S,6S,7R,8E,12S,13R,14E)-5-benzyl-7,13-dihydroxy-2,6,12-trimethyl-1,11-dioxa-5-azacyclohexadeca-8,14-diene-4,10,16-trione (CID 54763805) is (2S,6S,7R,8E,12S,13R,14E)-5-benzyl-7,13-dihydroxy-2,6,12-trimethyl-1,11-dioxa-5-azacyclohexadeca-8,14-diene-4,10,16-trione.
What is the SMILES notation for (2S,6S,7R,8E,12S,13R,14E)-5-benzyl-7,13-dihydroxy-2,6,12-trimethyl-1,11-dioxa-5-azacyclohexadeca-8,14-diene-4,10,16-trione?
The canonical SMILES for (2S,6S,7R,8E,12S,13R,14E)-5-benzyl-7,13-dihydroxy-2,6,12-trimethyl-1,11-dioxa-5-azacyclohexadeca-8,14-diene-4,10,16-trione is C[C@@H]1OC(=O)/C=C/[C@@H](O)[C@H](C)N(Cc2ccccc2)C(=O)C[C@H](C)OC(=O)/C=C/[C@H]1O.
What is the InChIKey of (2S,6S,7R,8E,12S,13R,14E)-5-benzyl-7,13-dihydroxy-2,6,12-trimethyl-1,11-dioxa-5-azacyclohexadeca-8,14-diene-4,10,16-trione?
The InChIKey is RFCXDCFDSHKNQO-HFQKKVNPSA-N. The full InChI is InChI=1S/C23H29NO7/c1-15-13-21(27)24(14-18-7-5-4-6-8-18)16(2)19(25)9-11-23(29)31-17(3)20(26)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 (2S,6S,7R,8E,12S,13R,14E)-5-benzyl-7,13-dihydroxy-2,6,12-trimethyl-1,11-dioxa-5-azacyclohexadeca-8,14-diene-4,10,16-trione?
(2S,6S,7R,8E,12S,13R,14E)-5-benzyl-7,13-dihydroxy-2,6,12-trimethyl-1,11-dioxa-5-azacyclohexadeca-8,14-diene-4,10,16-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 (2S,6S,7R,8E,12S,13R,14E)-5-benzyl-7,13-dihydroxy-2,6,12-trimethyl-1,11-dioxa-5-azacyclohexadeca-8,14-diene-4,10,16-trione is sourced from PubChem (CID 54763805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).