[(2S,3S,4S,5R)-2-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-12-acetyloxy-14-carbamoyloxy-2,6-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-3,5-dimethyl-6-oxooxan-4-yl] acetate

C37H59NO10 — CID 10604558

IUPAC[(2S,3S,4S,5R)-2-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-12-acetyloxy-14-carbamoyloxy-2,6-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-3,5-dimethyl-6-oxooxan-4-yl] acetate
SMILESC=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](OC(C)=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](C)[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C37H59NO10/c1-12-13-14-22(4)33(48-37(38)44)26(8)34(45-28(10)39)24(6)18-20(2)17-23(5)32(42)21(3)15-16-30(41)19-31-25(7)35(46-29(11)40)27(9)36(43)47-31/h12-17,21-27,30-35,41-42H,1,18-19H2,2-11H3,(H2,38,44)/b14-13-,16-15-,20-17-/t21-,22-,23-,24-,25-,26+,27+,30+,31-,32-,33-,34+,35-/m0/s1
InChIKeyCRINQJVJACIITI-RRANLYCQSA-N
MW677.88 g/mol
LogP5.44
Rot. Bonds18

About [(2S,3S,4S,5R)-2-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-12-acetyloxy-14-carbamoyloxy-2,6-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-3,5-dimethyl-6-oxooxan-4-yl] acetate

[(2S,3S,4S,5R)-2-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-12-acetyloxy-14-carbamoyloxy-2,6-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-3,5-dimethyl-6-oxooxan-4-yl] acetate (PubChem CID 10604558) has the molecular formula C37H59NO10 and a molecular weight of 677.88 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-2-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-12-acetyloxy-14-carbamoyloxy-2,6-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-3,5-dimethyl-6-oxooxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-2-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-12-acetyloxy-14-carbamoyloxy-2,6-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-3,5-dimethyl-6-oxooxan-4-yl] acetate
PubChem CID10604558
Molecular FormulaC37H59NO10
Molecular Weight677.88 g/mol
Exact Mass677.41
IUPAC Name[(2S,3S,4S,5R)-2-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-12-acetyloxy-14-carbamoyloxy-2,6-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-3,5-dimethyl-6-oxooxan-4-yl] acetate
SMILESC=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](OC(C)=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](C)[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C37H59NO10/c1-12-13-14-22(4)33(48-37(38)44)26(8)34(45-28(10)39)24(6)18-20(2)17-23(5)32(42)21(3)15-16-30(41)19-31-25(7)35(46-29(11)40)27(9)36(43)47-31/h12-17,21-27,30-35,41-42H,1,18-19H2,2-11H3,(H2,38,44)/b14-13-,16-15-,20-17-/t21-,22-,23-,24-,25-,26+,27+,30+,31-,32-,33-,34+,35-/m0/s1
InChIKeyCRINQJVJACIITI-RRANLYCQSA-N
XLogP5.44
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.88
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5R)-2-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-12-acetyloxy-14-carbamoyloxy-2,6-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-3,5-dimethyl-6-oxooxan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-2-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-12-acetyloxy-14-carbamoyloxy-2,6-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-3,5-dimethyl-6-oxooxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R)-2-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-12-acetyloxy-14-carbamoyloxy-2,6-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-3,5-dimethyl-6-oxooxan-4-yl] acetate (CID 10604558) is [(2S,3S,4S,5R)-2-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-12-acetyloxy-14-carbamoyloxy-2,6-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-3,5-dimethyl-6-oxooxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R)-2-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-12-acetyloxy-14-carbamoyloxy-2,6-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-3,5-dimethyl-6-oxooxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R)-2-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-12-acetyloxy-14-carbamoyloxy-2,6-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-3,5-dimethyl-6-oxooxan-4-yl] acetate is C=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](OC(C)=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](C)[C@@H](OC(C)=O)[C@H]1C.
What is the InChIKey of [(2S,3S,4S,5R)-2-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-12-acetyloxy-14-carbamoyloxy-2,6-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-3,5-dimethyl-6-oxooxan-4-yl] acetate?
The InChIKey is CRINQJVJACIITI-RRANLYCQSA-N. The full InChI is InChI=1S/C37H59NO10/c1-12-13-14-22(4)33(48-37(38)44)26(8)34(45-28(10)39)24(6)18-20(2)17-23(5)32(42)21(3)15-16-30(41)19-31-25(7)35(46-29(11)40)27(9)36(43)47-31/h12-17,21-27,30-35,41-42H,1,18-19H2,2-11H3,(H2,38,44)/b14-13-,16-15-,20-17-/t21-,22-,23-,24-,25-,26+,27+,30+,31-,32-,33-,34+,35-/m0/s1.
What are the key properties of [(2S,3S,4S,5R)-2-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-12-acetyloxy-14-carbamoyloxy-2,6-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-3,5-dimethyl-6-oxooxan-4-yl] acetate?
[(2S,3S,4S,5R)-2-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-12-acetyloxy-14-carbamoyloxy-2,6-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-3,5-dimethyl-6-oxooxan-4-yl] acetate has a molecular weight of 677.88 g/mol, XLogP of 5.44, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-2-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-12-acetyloxy-14-carbamoyloxy-2,6-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-3,5-dimethyl-6-oxooxan-4-yl] acetate is sourced from PubChem (CID 10604558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).