[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]nonadeca-1,3,11,16-tetraen-6-yl] carbamate

C32H51NO7 — CID 11168980

IUPAC[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]nonadeca-1,3,11,16-tetraen-6-yl] carbamate
SMILESC=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)C=C[C@H]1C
InChIInChI=1S/C32H51NO7/c1-9-10-11-22(5)31(40-32(33)38)25(8)30(37)24(7)17-19(2)16-23(6)29(36)21(4)12-14-26(34)18-27-20(3)13-15-28(35)39-27/h9-16,20-27,29-31,34,36-37H,1,17-18H2,2-8H3,(H2,33,38)/b11-10-,14-12-,19-16-/t20-,21+,22+,23+,24+,25+,26-,27+,29+,30-,31+/m1/s1
InChIKeyIDFODVMSDUVHMJ-UZNMEARNSA-N
MW561.76 g/mol
LogP4.86
Rot. Bonds16

About [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]nonadeca-1,3,11,16-tetraen-6-yl] carbamate

[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]nonadeca-1,3,11,16-tetraen-6-yl] carbamate (PubChem CID 11168980) has the molecular formula C32H51NO7 and a molecular weight of 561.76 g/mol. Its IUPAC name is [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]nonadeca-1,3,11,16-tetraen-6-yl] carbamate.

Molecular Properties

Compound Name[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]nonadeca-1,3,11,16-tetraen-6-yl] carbamate
PubChem CID11168980
Molecular FormulaC32H51NO7
Molecular Weight561.76 g/mol
Exact Mass561.37
IUPAC Name[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]nonadeca-1,3,11,16-tetraen-6-yl] carbamate
SMILESC=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)C=C[C@H]1C
InChIInChI=1S/C32H51NO7/c1-9-10-11-22(5)31(40-32(33)38)25(8)30(37)24(7)17-19(2)16-23(6)29(36)21(4)12-14-26(34)18-27-20(3)13-15-28(35)39-27/h9-16,20-27,29-31,34,36-37H,1,17-18H2,2-8H3,(H2,33,38)/b11-10-,14-12-,19-16-/t20-,21+,22+,23+,24+,25+,26-,27+,29+,30-,31+/m1/s1
InChIKeyIDFODVMSDUVHMJ-UZNMEARNSA-N
XLogP4.86
TPSA139.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.76
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]nonadeca-1,3,11,16-tetraen-6-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]nonadeca-1,3,11,16-tetraen-6-yl] carbamate?
The IUPAC name of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]nonadeca-1,3,11,16-tetraen-6-yl] carbamate (CID 11168980) is [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]nonadeca-1,3,11,16-tetraen-6-yl] carbamate.
What is the SMILES notation for [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]nonadeca-1,3,11,16-tetraen-6-yl] carbamate?
The canonical SMILES for [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]nonadeca-1,3,11,16-tetraen-6-yl] carbamate is C=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)C=C[C@H]1C.
What is the InChIKey of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]nonadeca-1,3,11,16-tetraen-6-yl] carbamate?
The InChIKey is IDFODVMSDUVHMJ-UZNMEARNSA-N. The full InChI is InChI=1S/C32H51NO7/c1-9-10-11-22(5)31(40-32(33)38)25(8)30(37)24(7)17-19(2)16-23(6)29(36)21(4)12-14-26(34)18-27-20(3)13-15-28(35)39-27/h9-16,20-27,29-31,34,36-37H,1,17-18H2,2-8H3,(H2,33,38)/b11-10-,14-12-,19-16-/t20-,21+,22+,23+,24+,25+,26-,27+,29+,30-,31+/m1/s1.
What are the key properties of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]nonadeca-1,3,11,16-tetraen-6-yl] carbamate?
[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]nonadeca-1,3,11,16-tetraen-6-yl] carbamate has a molecular weight of 561.76 g/mol, XLogP of 4.86, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethyl-19-[(2S,3R)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]nonadeca-1,3,11,16-tetraen-6-yl] carbamate is sourced from PubChem (CID 11168980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).