(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

C42H65NO11 — CID 162999289

IUPAC(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCN[C@H]1CC[C@H](O[C@H]2CCC[C@H](/C=C/[C@H](C)O)OC(=O)C[C@@H]3C(=C[C@@H]4[C@H]3C=C[C@@H]3C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]43)C(=O)[C@@H]2C)O[C@@H]1C
InChIInChI=1S/C42H65NO11/c1-22(44)12-14-27-10-9-11-35(54-37-17-16-34(43-5)24(3)50-37)23(2)38(46)33-20-31-29(32(33)21-36(45)52-27)15-13-26-18-28(19-30(26)31)53-42-41(49-8)40(48-7)39(47-6)25(4)51-42/h12-15,20,22-32,34-35,37,39-44H,9-11,16-19,21H2,1-8H3/b14-12+/t22-,23+,24+,25-,26+,27+,28+,29+,30+,31+,32-,34-,35-,37-,39-,40+,41+,42-/m0/s1
InChIKeyMDSBZXIIZHVTCB-OCZAWTHYSA-N
MW759.98 g/mol
LogP4.67
Rot. Bonds10

About (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (PubChem CID 162999289) has the molecular formula C42H65NO11 and a molecular weight of 759.98 g/mol. Its IUPAC name is (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.

Molecular Properties

Compound Name(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
PubChem CID162999289
Molecular FormulaC42H65NO11
Molecular Weight759.98 g/mol
Exact Mass759.46
IUPAC Name(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCN[C@H]1CC[C@H](O[C@H]2CCC[C@H](/C=C/[C@H](C)O)OC(=O)C[C@@H]3C(=C[C@@H]4[C@H]3C=C[C@@H]3C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]43)C(=O)[C@@H]2C)O[C@@H]1C
InChIInChI=1S/C42H65NO11/c1-22(44)12-14-27-10-9-11-35(54-37-17-16-34(43-5)24(3)50-37)23(2)38(46)33-20-31-29(32(33)21-36(45)52-27)15-13-26-18-28(19-30(26)31)53-42-41(49-8)40(48-7)39(47-6)25(4)51-42/h12-15,20,22-32,34-35,37,39-44H,9-11,16-19,21H2,1-8H3/b14-12+/t22-,23+,24+,25-,26+,27+,28+,29+,30+,31+,32-,34-,35-,37-,39-,40+,41+,42-/m0/s1
InChIKeyMDSBZXIIZHVTCB-OCZAWTHYSA-N
XLogP4.67
TPSA140.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.98
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The IUPAC name of (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (CID 162999289) is (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.
What is the SMILES notation for (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The canonical SMILES for (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is CN[C@H]1CC[C@H](O[C@H]2CCC[C@H](/C=C/[C@H](C)O)OC(=O)C[C@@H]3C(=C[C@@H]4[C@H]3C=C[C@@H]3C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]43)C(=O)[C@@H]2C)O[C@@H]1C.
What is the InChIKey of (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The InChIKey is MDSBZXIIZHVTCB-OCZAWTHYSA-N. The full InChI is InChI=1S/C42H65NO11/c1-22(44)12-14-27-10-9-11-35(54-37-17-16-34(43-5)24(3)50-37)23(2)38(46)33-20-31-29(32(33)21-36(45)52-27)15-13-26-18-28(19-30(26)31)53-42-41(49-8)40(48-7)39(47-6)25(4)51-42/h12-15,20,22-32,34-35,37,39-44H,9-11,16-19,21H2,1-8H3/b14-12+/t22-,23+,24+,25-,26+,27+,28+,29+,30+,31+,32-,34-,35-,37-,39-,40+,41+,42-/m0/s1.
What are the key properties of (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione has a molecular weight of 759.98 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-15-[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is sourced from PubChem (CID 162999289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).