1-[5-(2,3-dihydroxypropyl)-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-3-[(2S,9R,12S,14R)-12-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one

C39H58O11 — CID 144858221

IUPAC1-[5-(2,3-dihydroxypropyl)-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-3-[(2S,9R,12S,14R)-12-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
SMILESC=C1CC(CC[C@@]23C[C@H]4OC5C(O2)[C@H]2OC(CC(=O)CC6CC(CC(O)CO)OC6CC6OCC[C@@H](C)C6=C)CCC2O[C@H]5C4O3)OC1CC
InChIInChI=1S/C39H58O11/c1-5-29-21(3)12-27(44-29)8-10-39-18-33-35(49-39)36-37(48-33)38(50-39)34-30(47-36)7-6-26(46-34)15-24(41)13-23-14-28(16-25(42)19-40)45-32(23)17-31-22(4)20(2)9-11-43-31/h20,23,25-38,40,42H,3-19H2,1-2H3/t20-,23?,25?,26?,27?,28?,29?,30?,31?,32?,33-,34+,35?,36+,37?,38?,39+/m1/s1
InChIKeyOAFIMDCJBBYHLT-VCNSXXBVSA-N
MW702.88 g/mol
LogP4.09
Rot. Bonds13

About 1-[5-(2,3-dihydroxypropyl)-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-3-[(2S,9R,12S,14R)-12-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one

1-[5-(2,3-dihydroxypropyl)-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-3-[(2S,9R,12S,14R)-12-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one (PubChem CID 144858221) has the molecular formula C39H58O11 and a molecular weight of 702.88 g/mol. Its IUPAC name is 1-[5-(2,3-dihydroxypropyl)-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-3-[(2S,9R,12S,14R)-12-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(2,3-dihydroxypropyl)-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-3-[(2S,9R,12S,14R)-12-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
PubChem CID144858221
Molecular FormulaC39H58O11
Molecular Weight702.88 g/mol
Exact Mass702.40
IUPAC Name1-[5-(2,3-dihydroxypropyl)-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-3-[(2S,9R,12S,14R)-12-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
SMILESC=C1CC(CC[C@@]23C[C@H]4OC5C(O2)[C@H]2OC(CC(=O)CC6CC(CC(O)CO)OC6CC6OCC[C@@H](C)C6=C)CCC2O[C@H]5C4O3)OC1CC
InChIInChI=1S/C39H58O11/c1-5-29-21(3)12-27(44-29)8-10-39-18-33-35(49-39)36-37(48-33)38(50-39)34-30(47-36)7-6-26(46-34)15-24(41)13-23-14-28(16-25(42)19-40)45-32(23)17-31-22(4)20(2)9-11-43-31/h20,23,25-38,40,42H,3-19H2,1-2H3/t20-,23?,25?,26?,27?,28?,29?,30?,31?,32?,33-,34+,35?,36+,37?,38?,39+/m1/s1
InChIKeyOAFIMDCJBBYHLT-VCNSXXBVSA-N
XLogP4.09
TPSA131.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.88
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[5-(2,3-dihydroxypropyl)-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-3-[(2S,9R,12S,14R)-12-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydroxypropyl)-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-3-[(2S,9R,12S,14R)-12-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?
The IUPAC name of 1-[5-(2,3-dihydroxypropyl)-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-3-[(2S,9R,12S,14R)-12-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one (CID 144858221) is 1-[5-(2,3-dihydroxypropyl)-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-3-[(2S,9R,12S,14R)-12-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one.
What is the SMILES notation for 1-[5-(2,3-dihydroxypropyl)-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-3-[(2S,9R,12S,14R)-12-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?
The canonical SMILES for 1-[5-(2,3-dihydroxypropyl)-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-3-[(2S,9R,12S,14R)-12-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one is C=C1CC(CC[C@@]23C[C@H]4OC5C(O2)[C@H]2OC(CC(=O)CC6CC(CC(O)CO)OC6CC6OCC[C@@H](C)C6=C)CCC2O[C@H]5C4O3)OC1CC.
What is the InChIKey of 1-[5-(2,3-dihydroxypropyl)-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-3-[(2S,9R,12S,14R)-12-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?
The InChIKey is OAFIMDCJBBYHLT-VCNSXXBVSA-N. The full InChI is InChI=1S/C39H58O11/c1-5-29-21(3)12-27(44-29)8-10-39-18-33-35(49-39)36-37(48-33)38(50-39)34-30(47-36)7-6-26(46-34)15-24(41)13-23-14-28(16-25(42)19-40)45-32(23)17-31-22(4)20(2)9-11-43-31/h20,23,25-38,40,42H,3-19H2,1-2H3/t20-,23?,25?,26?,27?,28?,29?,30?,31?,32?,33-,34+,35?,36+,37?,38?,39+/m1/s1.
What are the key properties of 1-[5-(2,3-dihydroxypropyl)-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-3-[(2S,9R,12S,14R)-12-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?
1-[5-(2,3-dihydroxypropyl)-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-3-[(2S,9R,12S,14R)-12-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one has a molecular weight of 702.88 g/mol, XLogP of 4.09, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dihydroxypropyl)-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-3-[(2S,9R,12S,14R)-12-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one is sourced from PubChem (CID 144858221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).