(5R,9R,12E,15S)-6-[(2R,5R)-5-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-9-ethenyl-15-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10,14,14-tetramethyltricyclo[11.4.0.05,9]heptadec-12-en-3-one — IUPAC name, SMILES, InChIKey & properties

Name: (5R,9R,12E,15S)-6-[(2R,5R)-5-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-9-ethenyl-15-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10,14,14-tetramethyltricyclo[11.4.0.05,9]heptadec-12-en-3-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (5R,9R,12E,15S)-6-[(2R,5R)-5-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-9-ethenyl-15-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10,14,14-tetramethyltricyclo[11.4.0.05,9]heptadec-12-en-3-one

(5R,9R,12E,15S)-6-[(2R,5R)-5-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-9-ethenyl-15-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10,14,14-tetramethyltricyclo[11.4.0.05,9]heptadec-12-en-3-one (PubChem CID 167113160) has the molecular formula C49H82O14 and a molecular weight of 895.18 g/mol. Its IUPAC name is (5R,9R,12E,15S)-6-[(2R,5R)-5-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-9-ethenyl-15-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10,14,14-tetramethyltricyclo[11.4.0.05,9]heptadec-12-en-3-one.

Molecular Properties

Compound Name	(5R,9R,12E,15S)-6-[(2R,5R)-5-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-9-ethenyl-15-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10,14,14-tetramethyltricyclo[11.4.0.05,9]heptadec-12-en-3-one
PubChem CID	167113160
Molecular Formula	C49H82O14
Molecular Weight	895.18 g/mol
Exact Mass	894.57
IUPAC Name	(5R,9R,12E,15S)-6-[(2R,5R)-5-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-9-ethenyl-15-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10,14,14-tetramethyltricyclo[11.4.0.05,9]heptadec-12-en-3-one
SMILES	C=C[C@@]12CCC([C@H](C)CC[C@@H](O[C@H]3C[C@@H](O)C[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)C[C@H]4O)O3)C(C)(C)O)[C@@]1(C)CC(=O)CC1CC[C@H](O[C@H]3C[C@@H](O)C[C@@H](CO)O3)C(C)(C)/C1=C/CC2C
InChI	InChI=1S/C49H82O14/c1-9-49-17-16-36(28(2)10-14-42(47(6,7)57)63-44-22-32(53)20-35(60-44)27-58-45-39(56)23-38(55)40(26-51)61-45)48(49,8)24-33(54)18-30-12-15-41(46(4,5)37(30)13-11-29(49)3)62-43-21-31(52)19-34(25-50)59-43/h9,13,28-32,34-36,38-45,50-53,55-57H,1,10-12,14-27H2,2-8H3/b37-13+/t28-,29?,30?,31+,32+,34+,35+,36?,38+,39-,40-,41+,42-,43+,44+,45-,48-,49+/m1/s1
InChIKey	BSHQCBCERZPVGB-ISWSKYLYSA-N
XLogP	4.85
TPSA	214.06 Å²
H-Bond Donors	7
H-Bond Acceptors	14
Rotatable Bonds	15
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.18
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze (5R,9R,12E,15S)-6-[(2R,5R)-5-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-9-ethenyl-15-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10,14,14-tetramethyltricyclo[11.4.0.05,9]heptadec-12-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,9R,12E,15S)-6-[(2R,5R)-5-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-9-ethenyl-15-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10,14,14-tetramethyltricyclo[11.4.0.05,9]heptadec-12-en-3-one?

The IUPAC name of (5R,9R,12E,15S)-6-[(2R,5R)-5-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-9-ethenyl-15-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10,14,14-tetramethyltricyclo[11.4.0.05,9]heptadec-12-en-3-one (CID 167113160) is (5R,9R,12E,15S)-6-[(2R,5R)-5-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-9-ethenyl-15-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10,14,14-tetramethyltricyclo[11.4.0.05,9]heptadec-12-en-3-one.

What is the SMILES notation for (5R,9R,12E,15S)-6-[(2R,5R)-5-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-9-ethenyl-15-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10,14,14-tetramethyltricyclo[11.4.0.05,9]heptadec-12-en-3-one?

The canonical SMILES for (5R,9R,12E,15S)-6-[(2R,5R)-5-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-9-ethenyl-15-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10,14,14-tetramethyltricyclo[11.4.0.05,9]heptadec-12-en-3-one is C=C[C@@]12CCC([C@H](C)CC[C@@H](O[C@H]3C[C@@H](O)C[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)C[C@H]4O)O3)C(C)(C)O)[C@@]1(C)CC(=O)CC1CC[C@H](O[C@H]3C[C@@H](O)C[C@@H](CO)O3)C(C)(C)/C1=C/CC2C.

What is the InChIKey of (5R,9R,12E,15S)-6-[(2R,5R)-5-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-9-ethenyl-15-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10,14,14-tetramethyltricyclo[11.4.0.05,9]heptadec-12-en-3-one?

The InChIKey is BSHQCBCERZPVGB-ISWSKYLYSA-N. The full InChI is InChI=1S/C49H82O14/c1-9-49-17-16-36(28(2)10-14-42(47(6,7)57)63-44-22-32(53)20-35(60-44)27-58-45-39(56)23-38(55)40(26-51)61-45)48(49,8)24-33(54)18-30-12-15-41(46(4,5)37(30)13-11-29(49)3)62-43-21-31(52)19-34(25-50)59-43/h9,13,28-32,34-36,38-45,50-53,55-57H,1,10-12,14-27H2,2-8H3/b37-13+/t28-,29?,30?,31+,32+,34+,35+,36?,38+,39-,40-,41+,42-,43+,44+,45-,48-,49+/m1/s1.

What are the key properties of (5R,9R,12E,15S)-6-[(2R,5R)-5-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-9-ethenyl-15-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10,14,14-tetramethyltricyclo[11.4.0.05,9]heptadec-12-en-3-one?

Where does this data come from?

All data for (5R,9R,12E,15S)-6-[(2R,5R)-5-[(2S,4S,6S)-6-[[(2R,3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-9-ethenyl-15-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10,14,14-tetramethyltricyclo[11.4.0.05,9]heptadec-12-en-3-one is sourced from PubChem (CID 167113160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).