[(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

C27H33NO12 — CID 25025234

IUPAC[(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
SMILESCO[C@H]1[C@@H]2OCOCO[C@H]2[C@H](O[C@@H]2CC(=O)[C@@H]3CCN(Cc4cc5c(cc43)OCO5)C(=O)[C@H]2OC(C)=O)O[C@@H]1C
InChIInChI=1S/C27H33NO12/c1-13-22(32-3)24-25(37-11-33-10-36-24)27(38-13)40-21-8-18(30)16-4-5-28(26(31)23(21)39-14(2)29)9-15-6-19-20(7-17(15)16)35-12-34-19/h6-7,13,16,21-25,27H,4-5,8-12H2,1-3H3/t13-,16-,21-,22-,23+,24+,25-,27+/m1/s1
InChIKeyHANVZMAUTCEBEP-CZVVWCTBSA-N
MW563.56 g/mol
LogP1.00
Rot. Bonds4

About [(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

[(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 (PubChem CID 25025234) has the molecular formula C27H33NO12 and a molecular weight of 563.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID25025234
Molecular FormulaC27H33NO12
Molecular Weight563.56 g/mol
Exact Mass563.20
IUPAC Name[(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
SMILESCO[C@H]1[C@@H]2OCOCO[C@H]2[C@H](O[C@@H]2CC(=O)[C@@H]3CCN(Cc4cc5c(cc43)OCO5)C(=O)[C@H]2OC(C)=O)O[C@@H]1C
InChIInChI=1S/C27H33NO12/c1-13-22(32-3)24-25(37-11-33-10-36-24)27(38-13)40-21-8-18(30)16-4-5-28(26(31)23(21)39-14(2)29)9-15-6-19-20(7-17(15)16)35-12-34-19/h6-7,13,16,21-25,27H,4-5,8-12H2,1-3H3/t13-,16-,21-,22-,23+,24+,25-,27+/m1/s1
InChIKeyHANVZMAUTCEBEP-CZVVWCTBSA-N
XLogP1.00
TPSA137.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.56
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one
CID 11681976
[(1S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
CID 163067757
17,18-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-12-carboxylic acid
CID 155533758
[(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate
CID 90662654
[(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate
CID 11122143
[(2S,3S,4aS,11bR)-3-acetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
CID 102015672
dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate
CID 10804569
[(1R,15S,16Z,17R,19R)-16-(trimethylsilylmethylidene)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate
CID 101208634

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@H]1[C@@H]2OCOCO[C@H]2[C@H](O[C@@H]2CC(=O)[C@@H]3CCN(Cc4cc5c(cc43)OCO5)C(=O)[C@H]2OC(C)=O)O[C@@H]1C.
What is the InChIKey of [(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?
The InChIKey is HANVZMAUTCEBEP-CZVVWCTBSA-N. The full InChI is InChI=1S/C27H33NO12/c1-13-22(32-3)24-25(37-11-33-10-36-24)27(38-13)40-21-8-18(30)16-4-5-28(26(31)23(21)39-14(2)29)9-15-6-19-20(7-17(15)16)35-12-34-19/h6-7,13,16,21-25,27H,4-5,8-12H2,1-3H3/t13-,16-,21-,22-,23+,24+,25-,27+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 563.56 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 25025234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).