(1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2S)-2-(hydroxymethyl)pentyl]furan-3-yl]-9,13,20-trimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

C36H50O10 — CID 163099190

IUPAC(1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2S)-2-(hydroxymethyl)pentyl]furan-3-yl]-9,13,20-trimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
SMILESCCC[C@H](CO)Cc1occc1[C@@H]1OC(=O)[C@H]2O[C@]23[C@]2(C)[C@H](O)C(=O)[C@H]4[C@@]5(COC(=O)C[C@@H]5O[C@@]4(C)CCC(C)C)[C@H]2CC[C@@]13C
InChIInChI=1S/C36H50O10/c1-7-8-20(17-37)15-22-21(11-14-42-22)29-32(4)12-10-23-34(6,36(32)30(46-36)31(41)44-29)28(40)26(39)27-33(5,13-9-19(2)3)45-24-16-25(38)43-18-35(23,24)27/h11,14,19-20,23-24,27-30,37,40H,7-10,12-13,15-18H2,1-6H3/t20-,23-,24-,27+,28+,29-,30+,32-,33-,34-,35-,36+/m0/s1
InChIKeyLAZSGZSLINBYCB-IDFBAFPVSA-N
MW642.79 g/mol
LogP4.48
Rot. Bonds9

About (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2S)-2-(hydroxymethyl)pentyl]furan-3-yl]-9,13,20-trimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

(1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2S)-2-(hydroxymethyl)pentyl]furan-3-yl]-9,13,20-trimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (PubChem CID 163099190) has the molecular formula C36H50O10 and a molecular weight of 642.79 g/mol. Its IUPAC name is (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2S)-2-(hydroxymethyl)pentyl]furan-3-yl]-9,13,20-trimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

Molecular Properties

Compound Name(1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2S)-2-(hydroxymethyl)pentyl]furan-3-yl]-9,13,20-trimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
PubChem CID163099190
Molecular FormulaC36H50O10
Molecular Weight642.79 g/mol
Exact Mass642.34
IUPAC Name(1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2S)-2-(hydroxymethyl)pentyl]furan-3-yl]-9,13,20-trimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
SMILESCCC[C@H](CO)Cc1occc1[C@@H]1OC(=O)[C@H]2O[C@]23[C@]2(C)[C@H](O)C(=O)[C@H]4[C@@]5(COC(=O)C[C@@H]5O[C@@]4(C)CCC(C)C)[C@H]2CC[C@@]13C
InChIInChI=1S/C36H50O10/c1-7-8-20(17-37)15-22-21(11-14-42-22)29-32(4)12-10-23-34(6,36(32)30(46-36)31(41)44-29)28(40)26(39)27-33(5,13-9-19(2)3)45-24-16-25(38)43-18-35(23,24)27/h11,14,19-20,23-24,27-30,37,40H,7-10,12-13,15-18H2,1-6H3/t20-,23-,24-,27+,28+,29-,30+,32-,33-,34-,35-,36+/m0/s1
InChIKeyLAZSGZSLINBYCB-IDFBAFPVSA-N
XLogP4.48
TPSA145.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.79
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2S)-2-(hydroxymethyl)pentyl]furan-3-yl]-9,13,20-trimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2S)-2-(hydroxymethyl)pentyl]furan-3-yl]-9,13,20-trimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The IUPAC name of (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2S)-2-(hydroxymethyl)pentyl]furan-3-yl]-9,13,20-trimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (CID 163099190) is (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2S)-2-(hydroxymethyl)pentyl]furan-3-yl]-9,13,20-trimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.
What is the SMILES notation for (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2S)-2-(hydroxymethyl)pentyl]furan-3-yl]-9,13,20-trimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The canonical SMILES for (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2S)-2-(hydroxymethyl)pentyl]furan-3-yl]-9,13,20-trimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is CCC[C@H](CO)Cc1occc1[C@@H]1OC(=O)[C@H]2O[C@]23[C@]2(C)[C@H](O)C(=O)[C@H]4[C@@]5(COC(=O)C[C@@H]5O[C@@]4(C)CCC(C)C)[C@H]2CC[C@@]13C.
What is the InChIKey of (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2S)-2-(hydroxymethyl)pentyl]furan-3-yl]-9,13,20-trimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The InChIKey is LAZSGZSLINBYCB-IDFBAFPVSA-N. The full InChI is InChI=1S/C36H50O10/c1-7-8-20(17-37)15-22-21(11-14-42-22)29-32(4)12-10-23-34(6,36(32)30(46-36)31(41)44-29)28(40)26(39)27-33(5,13-9-19(2)3)45-24-16-25(38)43-18-35(23,24)27/h11,14,19-20,23-24,27-30,37,40H,7-10,12-13,15-18H2,1-6H3/t20-,23-,24-,27+,28+,29-,30+,32-,33-,34-,35-,36+/m0/s1.
What are the key properties of (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2S)-2-(hydroxymethyl)pentyl]furan-3-yl]-9,13,20-trimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
(1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2S)-2-(hydroxymethyl)pentyl]furan-3-yl]-9,13,20-trimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione has a molecular weight of 642.79 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,9S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2S)-2-(hydroxymethyl)pentyl]furan-3-yl]-9,13,20-trimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is sourced from PubChem (CID 163099190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).