(2R,4R,5R,7E,9E,11S,12R,13S,14R,15S)-15-[(2R,4R,5S,6R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,13-trimethylhexadeca-7,9-diene-2,4,11,12,14-pentol

C34H60O10 — CID 174246603

IUPAC(2R,4R,5R,7E,9E,11S,12R,13S,14R,15S)-15-[(2R,4R,5S,6R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,13-trimethylhexadeca-7,9-diene-2,4,11,12,14-pentol
SMILESC/C=C/[C@H]1O[C@@H]([C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](O)/C=C/C=C(\C)C[C@@H](C)[C@H](O)C[C@@H](C)O)C[C@@H](O[C@@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)[C@@H]1C
InChIInChI=1S/C34H60O10/c1-9-11-28-21(5)29(44-31-16-27(38)34(41)24(8)42-31)17-30(43-28)22(6)32(39)23(7)33(40)25(36)13-10-12-18(2)14-19(3)26(37)15-20(4)35/h9-13,19-41H,14-17H2,1-8H3/b11-9+,13-10+,18-12+/t19-,20-,21-,22-,23+,24+,25+,26-,27+,28-,29-,30-,31-,32+,33-,34+/m1/s1
InChIKeyJXPRRKQYOQWXOB-AADKTNLXSA-N
MW628.84 g/mol
LogP2.61
Rot. Bonds15

About (2R,4R,5R,7E,9E,11S,12R,13S,14R,15S)-15-[(2R,4R,5S,6R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,13-trimethylhexadeca-7,9-diene-2,4,11,12,14-pentol

(2R,4R,5R,7E,9E,11S,12R,13S,14R,15S)-15-[(2R,4R,5S,6R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,13-trimethylhexadeca-7,9-diene-2,4,11,12,14-pentol (PubChem CID 174246603) has the molecular formula C34H60O10 and a molecular weight of 628.84 g/mol. Its IUPAC name is (2R,4R,5R,7E,9E,11S,12R,13S,14R,15S)-15-[(2R,4R,5S,6R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,13-trimethylhexadeca-7,9-diene-2,4,11,12,14-pentol.

Molecular Properties

Compound Name(2R,4R,5R,7E,9E,11S,12R,13S,14R,15S)-15-[(2R,4R,5S,6R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,13-trimethylhexadeca-7,9-diene-2,4,11,12,14-pentol
PubChem CID174246603
Molecular FormulaC34H60O10
Molecular Weight628.84 g/mol
Exact Mass628.42
IUPAC Name(2R,4R,5R,7E,9E,11S,12R,13S,14R,15S)-15-[(2R,4R,5S,6R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,13-trimethylhexadeca-7,9-diene-2,4,11,12,14-pentol
SMILESC/C=C/[C@H]1O[C@@H]([C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](O)/C=C/C=C(\C)C[C@@H](C)[C@H](O)C[C@@H](C)O)C[C@@H](O[C@@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)[C@@H]1C
InChIInChI=1S/C34H60O10/c1-9-11-28-21(5)29(44-31-16-27(38)34(41)24(8)42-31)17-30(43-28)22(6)32(39)23(7)33(40)25(36)13-10-12-18(2)14-19(3)26(37)15-20(4)35/h9-13,19-41H,14-17H2,1-8H3/b11-9+,13-10+,18-12+/t19-,20-,21-,22-,23+,24+,25+,26-,27+,28-,29-,30-,31-,32+,33-,34+/m1/s1
InChIKeyJXPRRKQYOQWXOB-AADKTNLXSA-N
XLogP2.61
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.84
LogP ≤ 52.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,4R,5R,7E,9E,11S,12R,13S,14R,15S)-15-[(2R,4R,5S,6R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,13-trimethylhexadeca-7,9-diene-2,4,11,12,14-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,7E,9E,11S,12R,13S,14R,15S)-15-[(2R,4R,5S,6R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,13-trimethylhexadeca-7,9-diene-2,4,11,12,14-pentol?
The IUPAC name of (2R,4R,5R,7E,9E,11S,12R,13S,14R,15S)-15-[(2R,4R,5S,6R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,13-trimethylhexadeca-7,9-diene-2,4,11,12,14-pentol (CID 174246603) is (2R,4R,5R,7E,9E,11S,12R,13S,14R,15S)-15-[(2R,4R,5S,6R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,13-trimethylhexadeca-7,9-diene-2,4,11,12,14-pentol.
What is the SMILES notation for (2R,4R,5R,7E,9E,11S,12R,13S,14R,15S)-15-[(2R,4R,5S,6R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,13-trimethylhexadeca-7,9-diene-2,4,11,12,14-pentol?
The canonical SMILES for (2R,4R,5R,7E,9E,11S,12R,13S,14R,15S)-15-[(2R,4R,5S,6R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,13-trimethylhexadeca-7,9-diene-2,4,11,12,14-pentol is C/C=C/[C@H]1O[C@@H]([C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](O)/C=C/C=C(\C)C[C@@H](C)[C@H](O)C[C@@H](C)O)C[C@@H](O[C@@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)[C@@H]1C.
What is the InChIKey of (2R,4R,5R,7E,9E,11S,12R,13S,14R,15S)-15-[(2R,4R,5S,6R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,13-trimethylhexadeca-7,9-diene-2,4,11,12,14-pentol?
The InChIKey is JXPRRKQYOQWXOB-AADKTNLXSA-N. The full InChI is InChI=1S/C34H60O10/c1-9-11-28-21(5)29(44-31-16-27(38)34(41)24(8)42-31)17-30(43-28)22(6)32(39)23(7)33(40)25(36)13-10-12-18(2)14-19(3)26(37)15-20(4)35/h9-13,19-41H,14-17H2,1-8H3/b11-9+,13-10+,18-12+/t19-,20-,21-,22-,23+,24+,25+,26-,27+,28-,29-,30-,31-,32+,33-,34+/m1/s1.
What are the key properties of (2R,4R,5R,7E,9E,11S,12R,13S,14R,15S)-15-[(2R,4R,5S,6R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,13-trimethylhexadeca-7,9-diene-2,4,11,12,14-pentol?
(2R,4R,5R,7E,9E,11S,12R,13S,14R,15S)-15-[(2R,4R,5S,6R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,13-trimethylhexadeca-7,9-diene-2,4,11,12,14-pentol has a molecular weight of 628.84 g/mol, XLogP of 2.61, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,7E,9E,11S,12R,13S,14R,15S)-15-[(2R,4R,5S,6R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-5,7,13-trimethylhexadeca-7,9-diene-2,4,11,12,14-pentol is sourced from PubChem (CID 174246603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).