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

C32H53NO9 — CID 58644793

IUPAC[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-19-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methyl-6-oxooxan-2-yl]-8,14,18-trihydroxy-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@H](O)[C@@H](O)[C@H]1C
InChIInChI=1S/C32H53NO9/c1-9-10-11-19(4)30(42-32(33)40)23(8)27(36)21(6)15-17(2)14-20(5)26(35)18(3)12-13-24(34)16-25-22(7)28(37)29(38)31(39)41-25/h9-14,18-30,34-38H,1,15-16H2,2-8H3,(H2,33,40)/b11-10-,13-12-,17-14-/t18-,19-,20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30-/m0/s1
InChIKeyCDFPEGWCYNUXMT-GSLHTDCXSA-N
MW595.77 g/mol
LogP3.02
Rot. Bonds16

About [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-19-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methyl-6-oxooxan-2-yl]-8,14,18-trihydroxy-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)-19-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methyl-6-oxooxan-2-yl]-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate (PubChem CID 58644793) has the molecular formula C32H53NO9 and a molecular weight of 595.77 g/mol. Its IUPAC name is [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-19-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methyl-6-oxooxan-2-yl]-8,14,18-trihydroxy-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)-19-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methyl-6-oxooxan-2-yl]-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate
PubChem CID58644793
Molecular FormulaC32H53NO9
Molecular Weight595.77 g/mol
Exact Mass595.37
IUPAC Name[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-19-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methyl-6-oxooxan-2-yl]-8,14,18-trihydroxy-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@H](O)[C@@H](O)[C@H]1C
InChIInChI=1S/C32H53NO9/c1-9-10-11-19(4)30(42-32(33)40)23(8)27(36)21(6)15-17(2)14-20(5)26(35)18(3)12-13-24(34)16-25-22(7)28(37)29(38)31(39)41-25/h9-14,18-30,34-38H,1,15-16H2,2-8H3,(H2,33,40)/b11-10-,13-12-,17-14-/t18-,19-,20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30-/m0/s1
InChIKeyCDFPEGWCYNUXMT-GSLHTDCXSA-N
XLogP3.02
TPSA179.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.77
LogP ≤ 53.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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)-19-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methyl-6-oxooxan-2-yl]-8,14,18-trihydroxy-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)-19-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methyl-6-oxooxan-2-yl]-8,14,18-trihydroxy-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)-19-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methyl-6-oxooxan-2-yl]-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate (CID 58644793) is [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-19-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methyl-6-oxooxan-2-yl]-8,14,18-trihydroxy-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)-19-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methyl-6-oxooxan-2-yl]-8,14,18-trihydroxy-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)-19-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methyl-6-oxooxan-2-yl]-8,14,18-trihydroxy-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@H](O)[C@@H](O)[C@H]1C.
What is the InChIKey of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-19-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methyl-6-oxooxan-2-yl]-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate?
The InChIKey is CDFPEGWCYNUXMT-GSLHTDCXSA-N. The full InChI is InChI=1S/C32H53NO9/c1-9-10-11-19(4)30(42-32(33)40)23(8)27(36)21(6)15-17(2)14-20(5)26(35)18(3)12-13-24(34)16-25-22(7)28(37)29(38)31(39)41-25/h9-14,18-30,34-38H,1,15-16H2,2-8H3,(H2,33,40)/b11-10-,13-12-,17-14-/t18-,19-,20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30-/m0/s1.
What are the key properties of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-19-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methyl-6-oxooxan-2-yl]-8,14,18-trihydroxy-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)-19-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methyl-6-oxooxan-2-yl]-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate has a molecular weight of 595.77 g/mol, XLogP of 3.02, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-19-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methyl-6-oxooxan-2-yl]-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate is sourced from PubChem (CID 58644793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).