methyl 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate

C34H62O7 — CID 5478065

IUPACmethyl 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate
SMILESCCCC(C)/C=C(\C)C(O)C(C)/C=C/CCC(O)C(C)C(O)C(C)C(O)C(C)C1OC(C(C)C(=O)OC)CCC1C
InChIInChI=1S/C34H62O7/c1-11-14-20(2)19-23(5)30(36)21(3)15-12-13-16-28(35)24(6)31(37)26(8)32(38)27(9)33-22(4)17-18-29(41-33)25(7)34(39)40-10/h12,15,19-22,24-33,35-38H,11,13-14,16-18H2,1-10H3/b15-12+,23-19+
InChIKeyFVCSFNMNNBRTIS-RPJVLSHYSA-N
MW582.86 g/mol
LogP5.69
Rot. Bonds17

About methyl 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate

methyl 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate (PubChem CID 5478065) has the molecular formula C34H62O7 and a molecular weight of 582.86 g/mol. Its IUPAC name is methyl 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate
PubChem CID5478065
Molecular FormulaC34H62O7
Molecular Weight582.86 g/mol
Exact Mass582.45
IUPAC Namemethyl 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate
SMILESCCCC(C)/C=C(\C)C(O)C(C)/C=C/CCC(O)C(C)C(O)C(C)C(O)C(C)C1OC(C(C)C(=O)OC)CCC1C
InChIInChI=1S/C34H62O7/c1-11-14-20(2)19-23(5)30(36)21(3)15-12-13-16-28(35)24(6)31(37)26(8)32(38)27(9)33-22(4)17-18-29(41-33)25(7)34(39)40-10/h12,15,19-22,24-33,35-38H,11,13-14,16-18H2,1-10H3/b15-12+,23-19+
InChIKeyFVCSFNMNNBRTIS-RPJVLSHYSA-N
XLogP5.69
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.86
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate?
The IUPAC name of methyl 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate (CID 5478065) is methyl 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate.
What is the SMILES notation for methyl 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate?
The canonical SMILES for methyl 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate is CCCC(C)/C=C(\C)C(O)C(C)/C=C/CCC(O)C(C)C(O)C(C)C(O)C(C)C1OC(C(C)C(=O)OC)CCC1C.
What is the InChIKey of methyl 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate?
The InChIKey is FVCSFNMNNBRTIS-RPJVLSHYSA-N. The full InChI is InChI=1S/C34H62O7/c1-11-14-20(2)19-23(5)30(36)21(3)15-12-13-16-28(35)24(6)31(37)26(8)32(38)27(9)33-22(4)17-18-29(41-33)25(7)34(39)40-10/h12,15,19-22,24-33,35-38H,11,13-14,16-18H2,1-10H3/b15-12+,23-19+.
What are the key properties of methyl 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate?
methyl 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate has a molecular weight of 582.86 g/mol, XLogP of 5.69, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate is sourced from PubChem (CID 5478065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).