O-[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] methylsulfanylmethanethioate

C42H65NO10S2 — CID 10819171

IUPACO-[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] methylsulfanylmethanethioate
SMILESCC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC(=S)SC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C42H65NO10S2/c1-10-26-12-11-13-34(52-36-17-16-33(43(5)6)23(3)48-36)22(2)37(45)32-20-30-28(31(32)21-35(44)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-8)39(53-42(54)55-9)38(46-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1
InChIKeyYBTGJBBXULAJDG-UYQKXTDMSA-N
MW808.11 g/mol
LogP6.51
Rot. Bonds9

About O-[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] methylsulfanylmethanethioate

O-[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] methylsulfanylmethanethioate (PubChem CID 10819171) has the molecular formula C42H65NO10S2 and a molecular weight of 808.11 g/mol. Its IUPAC name is O-[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] methylsulfanylmethanethioate
PubChem CID10819171
Molecular FormulaC42H65NO10S2
Molecular Weight808.11 g/mol
Exact Mass807.40
IUPAC NameO-[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] methylsulfanylmethanethioate
SMILESCC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC(=S)SC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
InChIInChI=1S/C42H65NO10S2/c1-10-26-12-11-13-34(52-36-17-16-33(43(5)6)23(3)48-36)22(2)37(45)32-20-30-28(31(32)21-35(44)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-8)39(53-42(54)55-9)38(46-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1
InChIKeyYBTGJBBXULAJDG-UYQKXTDMSA-N
XLogP6.51
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.11
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze O-[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] methylsulfanylmethanethioate with MolForge

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Related Compounds

O-[(2S,3S,4R,5R,6R)-6-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-4,5-dimethoxy-2-methyloxan-3-yl] methylsulfanylmethanethioate
CID 15968514
(1S,2R,5S,7R,9R,10S,14R,15R,19S)-15-[(2S,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-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 15977942
(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 23724548
15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-7-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 74089739
[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15R,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-4,5-dimethoxy-6-methyloxan-3-yl] acetate
CID 15970366
(1S,2R,5S,7R,9R,10S,14R,15S,19S)-7-[(2R,3R,4S,6S)-3,4-dimethoxy-6-methyl-5-oxooxan-2-yl]oxy-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 10628616
(1S,2S,5R,7R,9S,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14,19-dimethyl-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 172866619
(3R,5S,9S,13S,14R,17S,19R,21R,22S)-5-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-9-ethyl-3-methyl-19-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-10-oxatetracyclo[11.10.0.014,22.017,21]tricosa-1(23),15-diene-2,11-dione
CID 171356387
(1S,2S,5R,7S,9S,10S,15S)-15-[(2R,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-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 11722288
(1S,2S,5R,7S,9S,10S,14R,15S,19S)-15-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-7-(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 90163446
(1S,7S,9S,10S,14R,15S,19S)-15-[(2R,5S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-4-phenyl-7-[(2R,5S)-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 154031113
(1S,2S,5R,7S,9S,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4,19-diethyl-14-methyl-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 163102600

Frequently Asked Questions

What is the IUPAC name of O-[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] methylsulfanylmethanethioate?
The IUPAC name of O-[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] methylsulfanylmethanethioate (CID 10819171) is O-[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] methylsulfanylmethanethioate is CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC(=S)SC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1.
What is the InChIKey of O-[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] methylsulfanylmethanethioate?
The InChIKey is YBTGJBBXULAJDG-UYQKXTDMSA-N. The full InChI is InChI=1S/C42H65NO10S2/c1-10-26-12-11-13-34(52-36-17-16-33(43(5)6)23(3)48-36)22(2)37(45)32-20-30-28(31(32)21-35(44)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-8)39(53-42(54)55-9)38(46-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1.
What are the key properties of O-[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] methylsulfanylmethanethioate?
O-[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] methylsulfanylmethanethioate has a molecular weight of 808.11 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2R,3R,4R,5S,6S)-2-[[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl]oxy]-3,5-dimethoxy-6-methyloxan-4-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 10819171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).