[(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

C32H54N2O7 — CID 162937965

IUPAC[(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
SMILESCCCCCC=CC(C)=C[C@@H]1C[C@H](C)CC=CCC[C@@H](O)[C@H](OC(N)=O)CC[C@@H](C)C[C@H](OC(N)=O)[C@H](C)C(=O)O1
InChIInChI=1S/C32H54N2O7/c1-6-7-8-9-11-14-22(2)19-26-20-23(3)15-12-10-13-16-27(35)28(40-31(33)37)18-17-24(4)21-29(41-32(34)38)25(5)30(36)39-26/h10-12,14,19,23-29,35H,6-9,13,15-18,20-21H2,1-5H3,(H2,33,37)(H2,34,38)/t23-,24-,25+,26-,27-,28-,29+/m1/s1
InChIKeyLVJVVBKSVCMFFS-SPKCQJGSSA-N
MW578.79 g/mol
LogP6.48
Rot. Bonds8

About [(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

[(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 (PubChem CID 162937965) has the molecular formula C32H54N2O7 and a molecular weight of 578.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162937965
Molecular FormulaC32H54N2O7
Molecular Weight578.79 g/mol
Exact Mass578.39
IUPAC Name[(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
SMILESCCCCCC=CC(C)=C[C@@H]1C[C@H](C)CC=CCC[C@@H](O)[C@H](OC(N)=O)CC[C@@H](C)C[C@H](OC(N)=O)[C@H](C)C(=O)O1
InChIInChI=1S/C32H54N2O7/c1-6-7-8-9-11-14-22(2)19-26-20-23(3)15-12-10-13-16-27(35)28(40-31(33)37)18-17-24(4)21-29(41-32(34)38)25(5)30(36)39-26/h10-12,14,19,23-29,35H,6-9,13,15-18,20-21H2,1-5H3,(H2,33,37)(H2,34,38)/t23-,24-,25+,26-,27-,28-,29+/m1/s1
InChIKeyLVJVVBKSVCMFFS-SPKCQJGSSA-N
XLogP6.48
TPSA151.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(E)-N-[(1R,3S)-3-methylcyclopentyl]oct-2-enamide;(E)-oct-2-enamide
CID 144516731
(E)-N-[(1R,3S)-3-methylcyclopentyl]nonadec-2-enamide;(E)-nonadec-2-enamide
CID 144516738
(3R)-3-[(E)-dodec-5-enoyl]oxolan-2-one
CID 163113253
(Z)-non-2-enamide
CID 97047009
3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione
CID 68639087
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2Z)-2-(trimethylsilylmethylidene)dec-3-enoate
CID 11431309
3-(cyclohex-3-en-1-ylmethylidene)octan-2-one
CID 68525382
docosa-2,13-dienamide
CID 91597038

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCC=CC(C)=C[C@@H]1C[C@H](C)CC=CCC[C@@H](O)[C@H](OC(N)=O)CC[C@@H](C)C[C@H](OC(N)=O)[C@H](C)C(=O)O1.
What is the InChIKey of [(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?
The InChIKey is LVJVVBKSVCMFFS-SPKCQJGSSA-N. The full InChI is InChI=1S/C32H54N2O7/c1-6-7-8-9-11-14-22(2)19-26-20-23(3)15-12-10-13-16-27(35)28(40-31(33)37)18-17-24(4)21-29(41-32(34)38)25(5)30(36)39-26/h10-12,14,19,23-29,35H,6-9,13,15-18,20-21H2,1-5H3,(H2,33,37)(H2,34,38)/t23-,24-,25+,26-,27-,28-,29+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 578.79 g/mol, XLogP of 6.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162937965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).