[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-1-[(2S,3R)-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2,12-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-6-yl] acetate

C35H55NO8 — CID 11039390

IUPAC[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-1-[(2S,3R)-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2,12-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-6-yl] acetate
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](OC(C)=O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)C(C)=C[C@H]1C
InChIInChI=1S/C35H55NO8/c1-11-12-13-21(3)33(44-35(36)41)27(9)31(39)24(6)16-20(2)17-25(7)32(42-28(10)37)22(4)14-15-29(38)19-30-23(5)18-26(8)34(40)43-30/h11-15,17-18,21-25,27,29-33,38-39H,1,16,19H2,2-10H3,(H2,36,41)/b13-12-,15-14-,20-17-/t21-,22-,23+,24-,25-,27-,29+,30-,31+,32-,33-/m0/s1
InChIKeySKWCMTMCSQISLC-ITEVCRMISA-N
MW617.82 g/mol
LogP5.82
Rot. Bonds17

About [(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-1-[(2S,3R)-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2,12-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-6-yl] acetate

[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-1-[(2S,3R)-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2,12-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-6-yl] acetate (PubChem CID 11039390) has the molecular formula C35H55NO8 and a molecular weight of 617.82 g/mol. Its IUPAC name is [(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-1-[(2S,3R)-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2,12-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-1-[(2S,3R)-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2,12-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-6-yl] acetate
PubChem CID11039390
Molecular FormulaC35H55NO8
Molecular Weight617.82 g/mol
Exact Mass617.39
IUPAC Name[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-1-[(2S,3R)-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2,12-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-6-yl] acetate
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](OC(C)=O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)C(C)=C[C@H]1C
InChIInChI=1S/C35H55NO8/c1-11-12-13-21(3)33(44-35(36)41)27(9)31(39)24(6)16-20(2)17-25(7)32(42-28(10)37)22(4)14-15-29(38)19-30-23(5)18-26(8)34(40)43-30/h11-15,17-18,21-25,27,29-33,38-39H,1,16,19H2,2-10H3,(H2,36,41)/b13-12-,15-14-,20-17-/t21-,22-,23+,24-,25-,27-,29+,30-,31+,32-,33-/m0/s1
InChIKeySKWCMTMCSQISLC-ITEVCRMISA-N
XLogP5.82
TPSA145.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.82
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-1-[(2S,3R)-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2,12-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-1-[(2S,3R)-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2,12-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-6-yl] acetate?
The IUPAC name of [(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-1-[(2S,3R)-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2,12-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-6-yl] acetate (CID 11039390) is [(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-1-[(2S,3R)-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2,12-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-6-yl] acetate.
What is the SMILES notation for [(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-1-[(2S,3R)-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2,12-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-6-yl] acetate?
The canonical SMILES for [(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-1-[(2S,3R)-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2,12-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-6-yl] acetate 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](OC(C)=O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)C(C)=C[C@H]1C.
What is the InChIKey of [(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-1-[(2S,3R)-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2,12-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-6-yl] acetate?
The InChIKey is SKWCMTMCSQISLC-ITEVCRMISA-N. The full InChI is InChI=1S/C35H55NO8/c1-11-12-13-21(3)33(44-35(36)41)27(9)31(39)24(6)16-20(2)17-25(7)32(42-28(10)37)22(4)14-15-29(38)19-30-23(5)18-26(8)34(40)43-30/h11-15,17-18,21-25,27,29-33,38-39H,1,16,19H2,2-10H3,(H2,36,41)/b13-12-,15-14-,20-17-/t21-,22-,23+,24-,25-,27-,29+,30-,31+,32-,33-/m0/s1.
What are the key properties of [(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-1-[(2S,3R)-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2,12-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-6-yl] acetate?
[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-1-[(2S,3R)-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2,12-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-6-yl] acetate has a molecular weight of 617.82 g/mol, XLogP of 5.82, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-1-[(2S,3R)-3,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2,12-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraen-6-yl] acetate is sourced from PubChem (CID 11039390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).