(1S,2S,5S,8R,9S,10S,11R,19S)-14-[1-[[(1S,2S,8R,9S,10R,11S,12R)-9-acetyl-11,18-dihydroxy-13,13-dimethyl-6-methylidene-16-oxo-20-oxa-15-azahexacyclo[8.8.2.01,12.02,9.05,8.014,17]icos-4-en-10-yl]oxy]-1-hydroxyethyl]-9,10,19-trihydroxy-12,12-dimethyl-6-methylidene-18-oxahexacyclo[7.7.2.15,8.01,11.02,8.013,15]nonadecane-7,16-dione

C46H57NO13 — CID 166649462

IUPAC(1S,2S,5S,8R,9S,10S,11R,19S)-14-[1-[[(1S,2S,8R,9S,10R,11S,12R)-9-acetyl-11,18-dihydroxy-13,13-dimethyl-6-methylidene-16-oxo-20-oxa-15-azahexacyclo[8.8.2.01,12.02,9.05,8.014,17]icos-4-en-10-yl]oxy]-1-hydroxyethyl]-9,10,19-trihydroxy-12,12-dimethyl-6-methylidene-18-oxahexacyclo[7.7.2.15,8.01,11.02,8.013,15]nonadecane-7,16-dione
SMILESC=C1C[C@@H]2C1=CC[C@H]1[C@@]34CO[C@](OC(C)(O)C5C6C(=O)[C@]78CO[C@](O)([C@@H](O)[C@@H]7C(C)(C)C65)[C@]56C(=O)C(=C)[C@H](CC[C@@H]85)[C@@H]6O)([C@@H](O)[C@@H]3C(C)(C)C3NC(=O)C3C4O)[C@@]21C(C)=O
InChIInChI=1S/C46H57NO13/c1-16-13-21-19(16)9-11-22-42-15-59-46(43(21,22)18(3)48,36(54)29(42)39(6,7)30-25(34(42)52)37(55)47-30)60-40(8,56)27-24-26(27)38(4,5)28-35(53)45(57)44-23(41(28,14-58-45)33(24)51)12-10-20(32(44)50)17(2)31(44)49/h9,20-30,32,34-36,50,52-54,56-57H,1-2,10-15H2,3-8H3,(H,47,55)/t20-,21+,22-,23-,24?,25?,26?,27?,28+,29+,30?,32-,34?,35-,36-,40?,41-,42-,43-,44-,45+,46-/m0/s1
InChIKeyDGRRVDXONUVGRR-YGTSNUSCSA-N
MW831.96 g/mol
LogP0.71
Rot. Bonds4

About (1S,2S,5S,8R,9S,10S,11R,19S)-14-[1-[[(1S,2S,8R,9S,10R,11S,12R)-9-acetyl-11,18-dihydroxy-13,13-dimethyl-6-methylidene-16-oxo-20-oxa-15-azahexacyclo[8.8.2.01,12.02,9.05,8.014,17]icos-4-en-10-yl]oxy]-1-hydroxyethyl]-9,10,19-trihydroxy-12,12-dimethyl-6-methylidene-18-oxahexacyclo[7.7.2.15,8.01,11.02,8.013,15]nonadecane-7,16-dione

(1S,2S,5S,8R,9S,10S,11R,19S)-14-[1-[[(1S,2S,8R,9S,10R,11S,12R)-9-acetyl-11,18-dihydroxy-13,13-dimethyl-6-methylidene-16-oxo-20-oxa-15-azahexacyclo[8.8.2.01,12.02,9.05,8.014,17]icos-4-en-10-yl]oxy]-1-hydroxyethyl]-9,10,19-trihydroxy-12,12-dimethyl-6-methylidene-18-oxahexacyclo[7.7.2.15,8.01,11.02,8.013,15]nonadecane-7,16-dione (PubChem CID 166649462) has the molecular formula C46H57NO13 and a molecular weight of 831.96 g/mol. Its IUPAC name is (1S,2S,5S,8R,9S,10S,11R,19S)-14-[1-[[(1S,2S,8R,9S,10R,11S,12R)-9-acetyl-11,18-dihydroxy-13,13-dimethyl-6-methylidene-16-oxo-20-oxa-15-azahexacyclo[8.8.2.01,12.02,9.05,8.014,17]icos-4-en-10-yl]oxy]-1-hydroxyethyl]-9,10,19-trihydroxy-12,12-dimethyl-6-methylidene-18-oxahexacyclo[7.7.2.15,8.01,11.02,8.013,15]nonadecane-7,16-dione.

Molecular Properties

Compound Name(1S,2S,5S,8R,9S,10S,11R,19S)-14-[1-[[(1S,2S,8R,9S,10R,11S,12R)-9-acetyl-11,18-dihydroxy-13,13-dimethyl-6-methylidene-16-oxo-20-oxa-15-azahexacyclo[8.8.2.01,12.02,9.05,8.014,17]icos-4-en-10-yl]oxy]-1-hydroxyethyl]-9,10,19-trihydroxy-12,12-dimethyl-6-methylidene-18-oxahexacyclo[7.7.2.15,8.01,11.02,8.013,15]nonadecane-7,16-dione
PubChem CID166649462
Molecular FormulaC46H57NO13
Molecular Weight831.96 g/mol
Exact Mass831.38
IUPAC Name(1S,2S,5S,8R,9S,10S,11R,19S)-14-[1-[[(1S,2S,8R,9S,10R,11S,12R)-9-acetyl-11,18-dihydroxy-13,13-dimethyl-6-methylidene-16-oxo-20-oxa-15-azahexacyclo[8.8.2.01,12.02,9.05,8.014,17]icos-4-en-10-yl]oxy]-1-hydroxyethyl]-9,10,19-trihydroxy-12,12-dimethyl-6-methylidene-18-oxahexacyclo[7.7.2.15,8.01,11.02,8.013,15]nonadecane-7,16-dione
SMILESC=C1C[C@@H]2C1=CC[C@H]1[C@@]34CO[C@](OC(C)(O)C5C6C(=O)[C@]78CO[C@](O)([C@@H](O)[C@@H]7C(C)(C)C65)[C@]56C(=O)C(=C)[C@H](CC[C@@H]85)[C@@H]6O)([C@@H](O)[C@@H]3C(C)(C)C3NC(=O)C3C4O)[C@@]21C(C)=O
InChIInChI=1S/C46H57NO13/c1-16-13-21-19(16)9-11-22-42-15-59-46(43(21,22)18(3)48,36(54)29(42)39(6,7)30-25(34(42)52)37(55)47-30)60-40(8,56)27-24-26(27)38(4,5)28-35(53)45(57)44-23(41(28,14-58-45)33(24)51)12-10-20(32(44)50)17(2)31(44)49/h9,20-30,32,34-36,50,52-54,56-57H,1-2,10-15H2,3-8H3,(H,47,55)/t20-,21+,22-,23-,24?,25?,26?,27?,28+,29+,30?,32-,34?,35-,36-,40?,41-,42-,43-,44-,45+,46-/m0/s1
InChIKeyDGRRVDXONUVGRR-YGTSNUSCSA-N
XLogP0.71
TPSA229.38 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.96
LogP ≤ 50.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,2S,5S,8R,9S,10S,11R,19S)-14-[1-[[(1S,2S,8R,9S,10R,11S,12R)-9-acetyl-11,18-dihydroxy-13,13-dimethyl-6-methylidene-16-oxo-20-oxa-15-azahexacyclo[8.8.2.01,12.02,9.05,8.014,17]icos-4-en-10-yl]oxy]-1-hydroxyethyl]-9,10,19-trihydroxy-12,12-dimethyl-6-methylidene-18-oxahexacyclo[7.7.2.15,8.01,11.02,8.013,15]nonadecane-7,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,8R,9S,10S,11R,19S)-14-[1-[[(1S,2S,8R,9S,10R,11S,12R)-9-acetyl-11,18-dihydroxy-13,13-dimethyl-6-methylidene-16-oxo-20-oxa-15-azahexacyclo[8.8.2.01,12.02,9.05,8.014,17]icos-4-en-10-yl]oxy]-1-hydroxyethyl]-9,10,19-trihydroxy-12,12-dimethyl-6-methylidene-18-oxahexacyclo[7.7.2.15,8.01,11.02,8.013,15]nonadecane-7,16-dione?
The IUPAC name of (1S,2S,5S,8R,9S,10S,11R,19S)-14-[1-[[(1S,2S,8R,9S,10R,11S,12R)-9-acetyl-11,18-dihydroxy-13,13-dimethyl-6-methylidene-16-oxo-20-oxa-15-azahexacyclo[8.8.2.01,12.02,9.05,8.014,17]icos-4-en-10-yl]oxy]-1-hydroxyethyl]-9,10,19-trihydroxy-12,12-dimethyl-6-methylidene-18-oxahexacyclo[7.7.2.15,8.01,11.02,8.013,15]nonadecane-7,16-dione (CID 166649462) is (1S,2S,5S,8R,9S,10S,11R,19S)-14-[1-[[(1S,2S,8R,9S,10R,11S,12R)-9-acetyl-11,18-dihydroxy-13,13-dimethyl-6-methylidene-16-oxo-20-oxa-15-azahexacyclo[8.8.2.01,12.02,9.05,8.014,17]icos-4-en-10-yl]oxy]-1-hydroxyethyl]-9,10,19-trihydroxy-12,12-dimethyl-6-methylidene-18-oxahexacyclo[7.7.2.15,8.01,11.02,8.013,15]nonadecane-7,16-dione.
What is the SMILES notation for (1S,2S,5S,8R,9S,10S,11R,19S)-14-[1-[[(1S,2S,8R,9S,10R,11S,12R)-9-acetyl-11,18-dihydroxy-13,13-dimethyl-6-methylidene-16-oxo-20-oxa-15-azahexacyclo[8.8.2.01,12.02,9.05,8.014,17]icos-4-en-10-yl]oxy]-1-hydroxyethyl]-9,10,19-trihydroxy-12,12-dimethyl-6-methylidene-18-oxahexacyclo[7.7.2.15,8.01,11.02,8.013,15]nonadecane-7,16-dione?
The canonical SMILES for (1S,2S,5S,8R,9S,10S,11R,19S)-14-[1-[[(1S,2S,8R,9S,10R,11S,12R)-9-acetyl-11,18-dihydroxy-13,13-dimethyl-6-methylidene-16-oxo-20-oxa-15-azahexacyclo[8.8.2.01,12.02,9.05,8.014,17]icos-4-en-10-yl]oxy]-1-hydroxyethyl]-9,10,19-trihydroxy-12,12-dimethyl-6-methylidene-18-oxahexacyclo[7.7.2.15,8.01,11.02,8.013,15]nonadecane-7,16-dione is C=C1C[C@@H]2C1=CC[C@H]1[C@@]34CO[C@](OC(C)(O)C5C6C(=O)[C@]78CO[C@](O)([C@@H](O)[C@@H]7C(C)(C)C65)[C@]56C(=O)C(=C)[C@H](CC[C@@H]85)[C@@H]6O)([C@@H](O)[C@@H]3C(C)(C)C3NC(=O)C3C4O)[C@@]21C(C)=O.
What is the InChIKey of (1S,2S,5S,8R,9S,10S,11R,19S)-14-[1-[[(1S,2S,8R,9S,10R,11S,12R)-9-acetyl-11,18-dihydroxy-13,13-dimethyl-6-methylidene-16-oxo-20-oxa-15-azahexacyclo[8.8.2.01,12.02,9.05,8.014,17]icos-4-en-10-yl]oxy]-1-hydroxyethyl]-9,10,19-trihydroxy-12,12-dimethyl-6-methylidene-18-oxahexacyclo[7.7.2.15,8.01,11.02,8.013,15]nonadecane-7,16-dione?
The InChIKey is DGRRVDXONUVGRR-YGTSNUSCSA-N. The full InChI is InChI=1S/C46H57NO13/c1-16-13-21-19(16)9-11-22-42-15-59-46(43(21,22)18(3)48,36(54)29(42)39(6,7)30-25(34(42)52)37(55)47-30)60-40(8,56)27-24-26(27)38(4,5)28-35(53)45(57)44-23(41(28,14-58-45)33(24)51)12-10-20(32(44)50)17(2)31(44)49/h9,20-30,32,34-36,50,52-54,56-57H,1-2,10-15H2,3-8H3,(H,47,55)/t20-,21+,22-,23-,24?,25?,26?,27?,28+,29+,30?,32-,34?,35-,36-,40?,41-,42-,43-,44-,45+,46-/m0/s1.
What are the key properties of (1S,2S,5S,8R,9S,10S,11R,19S)-14-[1-[[(1S,2S,8R,9S,10R,11S,12R)-9-acetyl-11,18-dihydroxy-13,13-dimethyl-6-methylidene-16-oxo-20-oxa-15-azahexacyclo[8.8.2.01,12.02,9.05,8.014,17]icos-4-en-10-yl]oxy]-1-hydroxyethyl]-9,10,19-trihydroxy-12,12-dimethyl-6-methylidene-18-oxahexacyclo[7.7.2.15,8.01,11.02,8.013,15]nonadecane-7,16-dione?
(1S,2S,5S,8R,9S,10S,11R,19S)-14-[1-[[(1S,2S,8R,9S,10R,11S,12R)-9-acetyl-11,18-dihydroxy-13,13-dimethyl-6-methylidene-16-oxo-20-oxa-15-azahexacyclo[8.8.2.01,12.02,9.05,8.014,17]icos-4-en-10-yl]oxy]-1-hydroxyethyl]-9,10,19-trihydroxy-12,12-dimethyl-6-methylidene-18-oxahexacyclo[7.7.2.15,8.01,11.02,8.013,15]nonadecane-7,16-dione has a molecular weight of 831.96 g/mol, XLogP of 0.71, 4 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,8R,9S,10S,11R,19S)-14-[1-[[(1S,2S,8R,9S,10R,11S,12R)-9-acetyl-11,18-dihydroxy-13,13-dimethyl-6-methylidene-16-oxo-20-oxa-15-azahexacyclo[8.8.2.01,12.02,9.05,8.014,17]icos-4-en-10-yl]oxy]-1-hydroxyethyl]-9,10,19-trihydroxy-12,12-dimethyl-6-methylidene-18-oxahexacyclo[7.7.2.15,8.01,11.02,8.013,15]nonadecane-7,16-dione is sourced from PubChem (CID 166649462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).