[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4R)-4-hydroxy-3-methyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate

C32H53NO8 — CID 10120980

IUPAC[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4R)-4-hydroxy-3-methyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-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@@H](O)[C@H]1C
InChIInChI=1S/C32H53NO8/c1-9-10-11-20(4)31(41-32(33)39)24(8)30(38)22(6)15-18(2)14-21(5)29(37)19(3)12-13-25(34)16-27-23(7)26(35)17-28(36)40-27/h9-14,19-27,29-31,34-35,37-38H,1,15-17H2,2-8H3,(H2,33,39)/b11-10-,13-12-,18-14-/t19-,20-,21-,22-,23+,24-,25+,26+,27-,29-,30+,31-/m0/s1
InChIKeyHZBDUFFQZCAYAX-NMSLFDRSSA-N
MW579.78 g/mol
LogP4.05
Rot. Bonds16

About [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4R)-4-hydroxy-3-methyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate

[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4R)-4-hydroxy-3-methyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate (PubChem CID 10120980) has the molecular formula C32H53NO8 and a molecular weight of 579.78 g/mol. Its IUPAC name is [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4R)-4-hydroxy-3-methyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-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-19-[(2S,3R,4R)-4-hydroxy-3-methyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate
PubChem CID10120980
Molecular FormulaC32H53NO8
Molecular Weight579.78 g/mol
Exact Mass579.38
IUPAC Name[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4R)-4-hydroxy-3-methyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-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@@H](O)[C@H]1C
InChIInChI=1S/C32H53NO8/c1-9-10-11-20(4)31(41-32(33)39)24(8)30(38)22(6)15-18(2)14-21(5)29(37)19(3)12-13-25(34)16-27-23(7)26(35)17-28(36)40-27/h9-14,19-27,29-31,34-35,37-38H,1,15-17H2,2-8H3,(H2,33,39)/b11-10-,13-12-,18-14-/t19-,20-,21-,22-,23+,24-,25+,26+,27-,29-,30+,31-/m0/s1
InChIKeyHZBDUFFQZCAYAX-NMSLFDRSSA-N
XLogP4.05
TPSA159.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.78
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-19-[(2S,3R,4R)-4-hydroxy-3-methyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-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-19-[(2S,3R,4R)-4-hydroxy-3-methyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-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-19-[(2S,3R,4R)-4-hydroxy-3-methyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate (CID 10120980) is [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4R)-4-hydroxy-3-methyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-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-19-[(2S,3R,4R)-4-hydroxy-3-methyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-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-19-[(2S,3R,4R)-4-hydroxy-3-methyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-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@@H](O)[C@H]1C.
What is the InChIKey of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4R)-4-hydroxy-3-methyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate?
The InChIKey is HZBDUFFQZCAYAX-NMSLFDRSSA-N. The full InChI is InChI=1S/C32H53NO8/c1-9-10-11-20(4)31(41-32(33)39)24(8)30(38)22(6)15-18(2)14-21(5)29(37)19(3)12-13-25(34)16-27-23(7)26(35)17-28(36)40-27/h9-14,19-27,29-31,34-35,37-38H,1,15-17H2,2-8H3,(H2,33,39)/b11-10-,13-12-,18-14-/t19-,20-,21-,22-,23+,24-,25+,26+,27-,29-,30+,31-/m0/s1.
What are the key properties of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4R)-4-hydroxy-3-methyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate?
[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4R)-4-hydroxy-3-methyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate has a molecular weight of 579.78 g/mol, XLogP of 4.05, 16 rotatable bonds, 5 hydrogen bond donors, and 8 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-19-[(2S,3R,4R)-4-hydroxy-3-methyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate is sourced from PubChem (CID 10120980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).