[(2R,3R,4S,5R,6R)-6-[[(1S,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl]oxy]-3,4,5-trimethoxyoxan-2-yl]methyl acetate

C29H37NO13 — CID 15376469

IUPAC[(2R,3R,4S,5R,6R)-6-[[(1S,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl]oxy]-3,4,5-trimethoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1[C@@H](OC)[C@H](O[C@@H]2CC(=O)[C@H]3CCN(Cc4cc5c(cc43)OCO5)C(=O)[C@H]2OC(C)=O)O[C@H](COC(C)=O)[C@H]1OC
InChIInChI=1S/C29H37NO13/c1-14(31)38-12-23-24(35-3)26(36-4)27(37-5)29(43-23)42-22-10-19(33)17-6-7-30(28(34)25(22)41-15(2)32)11-16-8-20-21(9-18(16)17)40-13-39-20/h8-9,17,22-27,29H,6-7,10-13H2,1-5H3/t17-,22+,23+,24+,25-,26-,27+,29+/m0/s1
InChIKeyNUNQAGMWMPXCAF-GOUFRFPJSA-N
MW607.61 g/mol
LogP0.85
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-6-[[(1S,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl]oxy]-3,4,5-trimethoxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-6-[[(1S,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl]oxy]-3,4,5-trimethoxyoxan-2-yl]methyl acetate (PubChem CID 15376469) has the molecular formula C29H37NO13 and a molecular weight of 607.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[[(1S,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl]oxy]-3,4,5-trimethoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[[(1S,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl]oxy]-3,4,5-trimethoxyoxan-2-yl]methyl acetate
PubChem CID15376469
Molecular FormulaC29H37NO13
Molecular Weight607.61 g/mol
Exact Mass607.23
IUPAC Name[(2R,3R,4S,5R,6R)-6-[[(1S,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl]oxy]-3,4,5-trimethoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1[C@@H](OC)[C@H](O[C@@H]2CC(=O)[C@H]3CCN(Cc4cc5c(cc43)OCO5)C(=O)[C@H]2OC(C)=O)O[C@H](COC(C)=O)[C@H]1OC
InChIInChI=1S/C29H37NO13/c1-14(31)38-12-23-24(35-3)26(36-4)27(37-5)29(43-23)42-22-10-19(33)17-6-7-30(28(34)25(22)41-15(2)32)11-16-8-20-21(9-18(16)17)40-13-39-20/h8-9,17,22-27,29H,6-7,10-13H2,1-5H3/t17-,22+,23+,24+,25-,26-,27+,29+/m0/s1
InChIKeyNUNQAGMWMPXCAF-GOUFRFPJSA-N
XLogP0.85
TPSA154.59 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.61
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze [(2R,3R,4S,5R,6R)-6-[[(1S,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl]oxy]-3,4,5-trimethoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(1R,14S,15R)-15-[[(5aR,6S,8R,9R,9aS)-9-methoxy-8-methyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepin-6-yl]oxy]-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-14-yl] acetate
CID 25025234
[(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate
CID 139089575
(1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5S,6S)-6-(iodomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione
CID 25025235
(1R)-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione
CID 102210969
[(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate
CID 6427397
[(2R,3R,4S,5S,6S)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]methyl acetate
CID 22214452
[(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate
CID 11823828
[(2R,3R,4R,5R)-5-(acetyloxymethyl)-3,4-dimethoxyoxolan-2-yl]methyl acetate
CID 67276829
[(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate
CID 58919166
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 134938085
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl] acetate
CID 23253170

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(1S,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl]oxy]-3,4,5-trimethoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(1S,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl]oxy]-3,4,5-trimethoxyoxan-2-yl]methyl acetate (CID 15376469) is [(2R,3R,4S,5R,6R)-6-[[(1S,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl]oxy]-3,4,5-trimethoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[[(1S,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl]oxy]-3,4,5-trimethoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[[(1S,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl]oxy]-3,4,5-trimethoxyoxan-2-yl]methyl acetate is CO[C@@H]1[C@@H](OC)[C@H](O[C@@H]2CC(=O)[C@H]3CCN(Cc4cc5c(cc43)OCO5)C(=O)[C@H]2OC(C)=O)O[C@H](COC(C)=O)[C@H]1OC.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[[(1S,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl]oxy]-3,4,5-trimethoxyoxan-2-yl]methyl acetate?
The InChIKey is NUNQAGMWMPXCAF-GOUFRFPJSA-N. The full InChI is InChI=1S/C29H37NO13/c1-14(31)38-12-23-24(35-3)26(36-4)27(37-5)29(43-23)42-22-10-19(33)17-6-7-30(28(34)25(22)41-15(2)32)11-16-8-20-21(9-18(16)17)40-13-39-20/h8-9,17,22-27,29H,6-7,10-13H2,1-5H3/t17-,22+,23+,24+,25-,26-,27+,29+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[[(1S,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl]oxy]-3,4,5-trimethoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-6-[[(1S,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl]oxy]-3,4,5-trimethoxyoxan-2-yl]methyl acetate has a molecular weight of 607.61 g/mol, XLogP of 0.85, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[[(1S,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl]oxy]-3,4,5-trimethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 15376469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).