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

C34H62O7 — CID 11273251

IUPACmethyl (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate
SMILESCCC[C@@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C/CC[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O[C@H]([C@H](C)C(=O)OC)CC[C@@H]1C
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+/t20-,21-,22+,24+,25+,26+,27+,28-,29+,30-,31+,32+,33+/m1/s1
InChIKeyFVCSFNMNNBRTIS-LSGKMJHDSA-N
MW582.86 g/mol
LogP5.69
Rot. Bonds17

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

methyl (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate (PubChem CID 11273251) has the molecular formula C34H62O7 and a molecular weight of 582.86 g/mol. Its IUPAC name is methyl (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate
PubChem CID11273251
Molecular FormulaC34H62O7
Molecular Weight582.86 g/mol
Exact Mass582.45
IUPAC Namemethyl (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate
SMILESCCC[C@@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C/CC[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O[C@H]([C@H](C)C(=O)OC)CC[C@@H]1C
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+/t20-,21-,22+,24+,25+,26+,27+,28-,29+,30-,31+,32+,33+/m1/s1
InChIKeyFVCSFNMNNBRTIS-LSGKMJHDSA-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 (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-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 (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-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 (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate (CID 11273251) is methyl (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-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 (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-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 (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate is CCC[C@@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C/CC[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O[C@H]([C@H](C)C(=O)OC)CC[C@@H]1C.
What is the InChIKey of methyl (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate?
The InChIKey is FVCSFNMNNBRTIS-LSGKMJHDSA-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+/t20-,21-,22+,24+,25+,26+,27+,28-,29+,30-,31+,32+,33+/m1/s1.
What are the key properties of methyl (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoate?
methyl (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-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 (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-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 11273251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).