[(3S,4R,6S,9R,10R,13E,16R,18S)-4,10-dihydroxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] carbamate

C31H53NO6 — CID 162930620

IUPAC[(3S,4R,6S,9R,10R,13E,16R,18S)-4,10-dihydroxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] carbamate
SMILESCCCCC/C=C/C(C)=C/[C@@H]1C[C@H](C)C/C=C/CC[C@@H](O)[C@H](OC(N)=O)CC[C@H](C)C[C@@H](O)[C@H](C)C(=O)O1
InChIInChI=1S/C31H53NO6/c1-6-7-8-9-11-14-22(2)19-26-20-23(3)15-12-10-13-16-27(33)29(38-31(32)36)18-17-24(4)21-28(34)25(5)30(35)37-26/h10-12,14,19,23-29,33-34H,6-9,13,15-18,20-21H2,1-5H3,(H2,32,36)/b12-10+,14-11+,22-19+/t23-,24+,25+,26-,27-,28-,29-/m1/s1
InChIKeyIKWWLIZHWPWWDY-VEZUYBLQSA-N
MW535.77 g/mol
LogP6.38
Rot. Bonds7

About [(3S,4R,6S,9R,10R,13E,16R,18S)-4,10-dihydroxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] carbamate

[(3S,4R,6S,9R,10R,13E,16R,18S)-4,10-dihydroxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] carbamate (PubChem CID 162930620) has the molecular formula C31H53NO6 and a molecular weight of 535.77 g/mol. Its IUPAC name is [(3S,4R,6S,9R,10R,13E,16R,18S)-4,10-dihydroxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] carbamate.

Molecular Properties

Compound Name[(3S,4R,6S,9R,10R,13E,16R,18S)-4,10-dihydroxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] carbamate
PubChem CID162930620
Molecular FormulaC31H53NO6
Molecular Weight535.77 g/mol
Exact Mass535.39
IUPAC Name[(3S,4R,6S,9R,10R,13E,16R,18S)-4,10-dihydroxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] carbamate
SMILESCCCCC/C=C/C(C)=C/[C@@H]1C[C@H](C)C/C=C/CC[C@@H](O)[C@H](OC(N)=O)CC[C@H](C)C[C@@H](O)[C@H](C)C(=O)O1
InChIInChI=1S/C31H53NO6/c1-6-7-8-9-11-14-22(2)19-26-20-23(3)15-12-10-13-16-27(33)29(38-31(32)36)18-17-24(4)21-28(34)25(5)30(35)37-26/h10-12,14,19,23-29,33-34H,6-9,13,15-18,20-21H2,1-5H3,(H2,32,36)/b12-10+,14-11+,22-19+/t23-,24+,25+,26-,27-,28-,29-/m1/s1
InChIKeyIKWWLIZHWPWWDY-VEZUYBLQSA-N
XLogP6.38
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.77
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,4R,6S,9R,10R,13E,16R,18S)-4,10-dihydroxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] carbamate with MolForge

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Related Compounds

[(3S,4S,6R,9R,10R,16R,18S)-4-carbamoyloxy-10-hydroxy-3,6,16-trimethyl-18-(2-methylnona-1,3-dienyl)-2-oxo-1-oxacyclooctadec-13-en-9-yl] carbamate
CID 162937965
[(13E)-10-formyloxy-4-hydroxy-3,6,16-trimethyl-18-[(1E,3Z)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] acetate
CID 59614497
[(2R,3S,6Z,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate
CID 139587148
(2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 102134456
(3R)-3-[(E)-dodec-5-enoyl]oxolan-2-one
CID 163113253
(E)-N-[(1R,3S)-3-methylcyclopentyl]oct-2-enamide;(E)-oct-2-enamide
CID 144516731
3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione
CID 68639087
3-(cyclohex-3-en-1-ylmethylidene)octan-2-one
CID 68525382
(E)-N-[(1R,3S)-3-methylcyclopentyl]nonadec-2-enamide;(E)-nonadec-2-enamide
CID 144516738
(2Z,8Z)-N-[(3R)-2-oxooxolan-3-yl]tetradeca-2,8-dienamide
CID 162965156
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2Z)-2-(trimethylsilylmethylidene)dec-3-enoate
CID 11431309
(3S,4R,5R)-3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927798

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S,9R,10R,13E,16R,18S)-4,10-dihydroxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] carbamate?
The IUPAC name of [(3S,4R,6S,9R,10R,13E,16R,18S)-4,10-dihydroxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] carbamate (CID 162930620) is [(3S,4R,6S,9R,10R,13E,16R,18S)-4,10-dihydroxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] carbamate.
What is the SMILES notation for [(3S,4R,6S,9R,10R,13E,16R,18S)-4,10-dihydroxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] carbamate?
The canonical SMILES for [(3S,4R,6S,9R,10R,13E,16R,18S)-4,10-dihydroxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] carbamate is CCCCC/C=C/C(C)=C/[C@@H]1C[C@H](C)C/C=C/CC[C@@H](O)[C@H](OC(N)=O)CC[C@H](C)C[C@@H](O)[C@H](C)C(=O)O1.
What is the InChIKey of [(3S,4R,6S,9R,10R,13E,16R,18S)-4,10-dihydroxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] carbamate?
The InChIKey is IKWWLIZHWPWWDY-VEZUYBLQSA-N. The full InChI is InChI=1S/C31H53NO6/c1-6-7-8-9-11-14-22(2)19-26-20-23(3)15-12-10-13-16-27(33)29(38-31(32)36)18-17-24(4)21-28(34)25(5)30(35)37-26/h10-12,14,19,23-29,33-34H,6-9,13,15-18,20-21H2,1-5H3,(H2,32,36)/b12-10+,14-11+,22-19+/t23-,24+,25+,26-,27-,28-,29-/m1/s1.
What are the key properties of [(3S,4R,6S,9R,10R,13E,16R,18S)-4,10-dihydroxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] carbamate?
[(3S,4R,6S,9R,10R,13E,16R,18S)-4,10-dihydroxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] carbamate has a molecular weight of 535.77 g/mol, XLogP of 6.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S,9R,10R,13E,16R,18S)-4,10-dihydroxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-9-yl] carbamate is sourced from PubChem (CID 162930620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).