(3S,4S,5S)-3-[(2S,3R,5S,6R,7S)-3,5-diacetyloxy-7-methoxy-8-[(2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-6-methyloctan-2-yl]-5-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-4-methylheptanedioate

C39H64O13-2 — CID 57362385

IUPAC(3S,4S,5S)-3-[(2S,3R,5S,6R,7S)-3,5-diacetyloxy-7-methoxy-8-[(2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-6-methyloctan-2-yl]-5-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-4-methylheptanedioate
SMILESCO[C@H]1C[C@H](CC[C@H](C)[C@H](CC(=O)[O-])[C@H](C)[C@H](CC(=O)[O-])[C@H](C)[C@@H](C[C@H](OC(C)=O)[C@H](C)[C@H](C[C@@H]2CC=C[C@@H](OC)O2)OC)OC(C)=O)O[C@@H](C)C1
InChIInChI=1S/C39H66O13/c1-22(14-15-30-17-31(46-8)16-23(2)49-30)32(19-37(42)43)24(3)33(20-38(44)45)25(4)35(50-27(6)40)21-36(51-28(7)41)26(5)34(47-9)18-29-12-11-13-39(48-10)52-29/h11,13,22-26,29-36,39H,12,14-21H2,1-10H3,(H,42,43)(H,44,45)/p-2/t22-,23-,24-,25-,26+,29-,30-,31+,32-,33-,34-,35+,36-,39-/m0/s1
InChIKeyTUMPWMNMOPPZOO-WNGUTDARSA-L
MW740.93 g/mol
LogP3.38
Rot. Bonds23

About (3S,4S,5S)-3-[(2S,3R,5S,6R,7S)-3,5-diacetyloxy-7-methoxy-8-[(2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-6-methyloctan-2-yl]-5-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-4-methylheptanedioate

(3S,4S,5S)-3-[(2S,3R,5S,6R,7S)-3,5-diacetyloxy-7-methoxy-8-[(2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-6-methyloctan-2-yl]-5-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-4-methylheptanedioate (PubChem CID 57362385) has the molecular formula C39H64O13-2 and a molecular weight of 740.93 g/mol. Its IUPAC name is (3S,4S,5S)-3-[(2S,3R,5S,6R,7S)-3,5-diacetyloxy-7-methoxy-8-[(2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-6-methyloctan-2-yl]-5-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-4-methylheptanedioate.

Molecular Properties

Compound Name(3S,4S,5S)-3-[(2S,3R,5S,6R,7S)-3,5-diacetyloxy-7-methoxy-8-[(2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-6-methyloctan-2-yl]-5-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-4-methylheptanedioate
PubChem CID57362385
Molecular FormulaC39H64O13-2
Molecular Weight740.93 g/mol
Exact Mass740.44
IUPAC Name(3S,4S,5S)-3-[(2S,3R,5S,6R,7S)-3,5-diacetyloxy-7-methoxy-8-[(2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-6-methyloctan-2-yl]-5-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-4-methylheptanedioate
SMILESCO[C@H]1C[C@H](CC[C@H](C)[C@H](CC(=O)[O-])[C@H](C)[C@H](CC(=O)[O-])[C@H](C)[C@@H](C[C@H](OC(C)=O)[C@H](C)[C@H](C[C@@H]2CC=C[C@@H](OC)O2)OC)OC(C)=O)O[C@@H](C)C1
InChIInChI=1S/C39H66O13/c1-22(14-15-30-17-31(46-8)16-23(2)49-30)32(19-37(42)43)24(3)33(20-38(44)45)25(4)35(50-27(6)40)21-36(51-28(7)41)26(5)34(47-9)18-29-12-11-13-39(48-10)52-29/h11,13,22-26,29-36,39H,12,14-21H2,1-10H3,(H,42,43)(H,44,45)/p-2/t22-,23-,24-,25-,26+,29-,30-,31+,32-,33-,34-,35+,36-,39-/m0/s1
InChIKeyTUMPWMNMOPPZOO-WNGUTDARSA-L
XLogP3.38
TPSA179.01 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.93
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S,4S,5S)-3-[(2S,3R,5S,6R,7S)-3,5-diacetyloxy-7-methoxy-8-[(2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-6-methyloctan-2-yl]-5-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-4-methylheptanedioate with MolForge

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Launch Full Analysis

Related Compounds

[(1S,4aS,5R,6R)-1-(3-methylbut-2-enyl)-3-oxo-5-(6-oxohept-1-en-2-yl)-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate
CID 21669836
[(1S,4aS,5R,6R)-5-buta-1,3-dien-2-yl-1-(3-methylbut-2-enyl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate
CID 76900355
[1-(3-methylbut-2-enyl)-3-oxo-5-(6-oxohept-1-en-2-yl)-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate
CID 73819806
methyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate
CID 134897786
[(Z)-4-[(1S,4R,4aS,6R)-6-acetyloxy-4-(6-acetyloxyhept-1-en-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]-2-methylbut-2-enyl] acetate
CID 10672767
3-hexyl-4-[(10Z,13Z)-2-(oxan-2-yloxy)nonadeca-10,13-dienyl]oxetan-2-one
CID 14852562
(1R,3S,7S,8E,11S,15R,19R,21S)-11-decyl-11,19-dihydroxy-15-(hydroxymethyl)-10,10-dimethyl-6,16,25,26-tetraoxatricyclo[19.3.1.13,7]hexacos-8-en-17-one
CID 42602585
(1R,3S,7S,8E,11R,15R,19R,21S)-11-decyl-11,19-dihydroxy-15-(hydroxymethyl)-10,10-dimethyl-6,16,25,26-tetraoxatricyclo[19.3.1.13,7]hexacos-8-en-17-one
CID 42602649
methyl 2-methyl-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate
CID 53783611
methyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopenten-1-yl]heptanoate
CID 53966181
3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytrideca-4,7-dienyl]oxetan-2-one
CID 54361603
methyl 7-[(4R,5R)-5-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)cyclopenten-1-yl]heptanoate
CID 54529851

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3-[(2S,3R,5S,6R,7S)-3,5-diacetyloxy-7-methoxy-8-[(2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-6-methyloctan-2-yl]-5-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-4-methylheptanedioate?
The IUPAC name of (3S,4S,5S)-3-[(2S,3R,5S,6R,7S)-3,5-diacetyloxy-7-methoxy-8-[(2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-6-methyloctan-2-yl]-5-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-4-methylheptanedioate (CID 57362385) is (3S,4S,5S)-3-[(2S,3R,5S,6R,7S)-3,5-diacetyloxy-7-methoxy-8-[(2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-6-methyloctan-2-yl]-5-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-4-methylheptanedioate.
What is the SMILES notation for (3S,4S,5S)-3-[(2S,3R,5S,6R,7S)-3,5-diacetyloxy-7-methoxy-8-[(2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-6-methyloctan-2-yl]-5-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-4-methylheptanedioate?
The canonical SMILES for (3S,4S,5S)-3-[(2S,3R,5S,6R,7S)-3,5-diacetyloxy-7-methoxy-8-[(2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-6-methyloctan-2-yl]-5-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-4-methylheptanedioate is CO[C@H]1C[C@H](CC[C@H](C)[C@H](CC(=O)[O-])[C@H](C)[C@H](CC(=O)[O-])[C@H](C)[C@@H](C[C@H](OC(C)=O)[C@H](C)[C@H](C[C@@H]2CC=C[C@@H](OC)O2)OC)OC(C)=O)O[C@@H](C)C1.
What is the InChIKey of (3S,4S,5S)-3-[(2S,3R,5S,6R,7S)-3,5-diacetyloxy-7-methoxy-8-[(2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-6-methyloctan-2-yl]-5-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-4-methylheptanedioate?
The InChIKey is TUMPWMNMOPPZOO-WNGUTDARSA-L. The full InChI is InChI=1S/C39H66O13/c1-22(14-15-30-17-31(46-8)16-23(2)49-30)32(19-37(42)43)24(3)33(20-38(44)45)25(4)35(50-27(6)40)21-36(51-28(7)41)26(5)34(47-9)18-29-12-11-13-39(48-10)52-29/h11,13,22-26,29-36,39H,12,14-21H2,1-10H3,(H,42,43)(H,44,45)/p-2/t22-,23-,24-,25-,26+,29-,30-,31+,32-,33-,34-,35+,36-,39-/m0/s1.
What are the key properties of (3S,4S,5S)-3-[(2S,3R,5S,6R,7S)-3,5-diacetyloxy-7-methoxy-8-[(2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-6-methyloctan-2-yl]-5-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-4-methylheptanedioate?
(3S,4S,5S)-3-[(2S,3R,5S,6R,7S)-3,5-diacetyloxy-7-methoxy-8-[(2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-6-methyloctan-2-yl]-5-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-4-methylheptanedioate has a molecular weight of 740.93 g/mol, XLogP of 3.38, 23 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3-[(2S,3R,5S,6R,7S)-3,5-diacetyloxy-7-methoxy-8-[(2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-6-methyloctan-2-yl]-5-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-4-methylheptanedioate is sourced from PubChem (CID 57362385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).