(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-[(2R,5S)-5-[(1S,4S)-4-[(2S,5R)-5-[(1R)-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-1-hydroxy-2-oxoethyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxyethanone

C36H56N2O12S2 — CID 25227697

IUPAC(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-[(2R,5S)-5-[(1S,4S)-4-[(2S,5R)-5-[(1R)-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-1-hydroxy-2-oxoethyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxyethanone
SMILESCC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)[C@H](O)[C@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]4CC[C@H]([C@@H](O)C(=O)N5[C@H]6C[C@@H]7CC[C@@]6(CS5(=O)=O)C7(C)C)O4)O1)[C@H]3C2
InChIInChI=1S/C36H56N2O12S2/c1-33(2)19-11-13-35(33)17-51(45,46)37(27(35)15-19)31(43)29(41)25-9-7-23(49-25)21(39)5-6-22(40)24-8-10-26(50-24)30(42)32(44)38-28-16-20-12-14-36(28,34(20,3)4)18-52(38,47)48/h19-30,39-42H,5-18H2,1-4H3/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,35-,36-/m0/s1
InChIKeyRBQOJLQLCFTERQ-DSTYWUQQSA-N
MW772.98 g/mol
LogP1.04
Rot. Bonds9

About (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-[(2R,5S)-5-[(1S,4S)-4-[(2S,5R)-5-[(1R)-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-1-hydroxy-2-oxoethyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxyethanone

(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-[(2R,5S)-5-[(1S,4S)-4-[(2S,5R)-5-[(1R)-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-1-hydroxy-2-oxoethyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxyethanone (PubChem CID 25227697) has the molecular formula C36H56N2O12S2 and a molecular weight of 772.98 g/mol. Its IUPAC name is (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-[(2R,5S)-5-[(1S,4S)-4-[(2S,5R)-5-[(1R)-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-1-hydroxy-2-oxoethyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-[(2R,5S)-5-[(1S,4S)-4-[(2S,5R)-5-[(1R)-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-1-hydroxy-2-oxoethyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxyethanone
PubChem CID25227697
Molecular FormulaC36H56N2O12S2
Molecular Weight772.98 g/mol
Exact Mass772.33
IUPAC Name(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-[(2R,5S)-5-[(1S,4S)-4-[(2S,5R)-5-[(1R)-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-1-hydroxy-2-oxoethyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxyethanone
SMILESCC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)[C@H](O)[C@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]4CC[C@H]([C@@H](O)C(=O)N5[C@H]6C[C@@H]7CC[C@@]6(CS5(=O)=O)C7(C)C)O4)O1)[C@H]3C2
InChIInChI=1S/C36H56N2O12S2/c1-33(2)19-11-13-35(33)17-51(45,46)37(27(35)15-19)31(43)29(41)25-9-7-23(49-25)21(39)5-6-22(40)24-8-10-26(50-24)30(42)32(44)38-28-16-20-12-14-36(28,34(20,3)4)18-52(38,47)48/h19-30,39-42H,5-18H2,1-4H3/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,35-,36-/m0/s1
InChIKeyRBQOJLQLCFTERQ-DSTYWUQQSA-N
XLogP1.04
TPSA208.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.98
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-[(2R,5S)-5-[(1S,4S)-4-[(2S,5R)-5-[(1R)-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-1-hydroxy-2-oxoethyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxyethanone with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-[(2R,5S)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]ethanone
CID 101383253
(2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-methoxyethanone
CID 11088001
(2S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2,6-dimethylheptan-1-one
CID 135055244
(2R)-2-amino-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one
CID 59001010
(3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]heptane-2,6-dione
CID 11199506
(2R,3R)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methylhept-6-en-1-one
CID 154029677
(2S,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one
CID 134904169
[(1S,4S,5S)-1-[(2S,5R)-5-[(1S)-1-acetyloxy-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]oxolan-2-yl]-4,5-dihydroxypentadecyl] acetate
CID 25214078
1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one
CID 24879638
(3S)-1-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxypentan-1-one
CID 102091390
(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-ethenyl-4-methylpent-3-en-1-one
CID 139263536
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one
CID 139077367

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-[(2R,5S)-5-[(1S,4S)-4-[(2S,5R)-5-[(1R)-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-1-hydroxy-2-oxoethyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxyethanone?
The IUPAC name of (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-[(2R,5S)-5-[(1S,4S)-4-[(2S,5R)-5-[(1R)-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-1-hydroxy-2-oxoethyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxyethanone (CID 25227697) is (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-[(2R,5S)-5-[(1S,4S)-4-[(2S,5R)-5-[(1R)-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-1-hydroxy-2-oxoethyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxyethanone.
What is the SMILES notation for (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-[(2R,5S)-5-[(1S,4S)-4-[(2S,5R)-5-[(1R)-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-1-hydroxy-2-oxoethyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxyethanone?
The canonical SMILES for (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-[(2R,5S)-5-[(1S,4S)-4-[(2S,5R)-5-[(1R)-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-1-hydroxy-2-oxoethyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxyethanone is CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)[C@H](O)[C@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]4CC[C@H]([C@@H](O)C(=O)N5[C@H]6C[C@@H]7CC[C@@]6(CS5(=O)=O)C7(C)C)O4)O1)[C@H]3C2.
What is the InChIKey of (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-[(2R,5S)-5-[(1S,4S)-4-[(2S,5R)-5-[(1R)-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-1-hydroxy-2-oxoethyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxyethanone?
The InChIKey is RBQOJLQLCFTERQ-DSTYWUQQSA-N. The full InChI is InChI=1S/C36H56N2O12S2/c1-33(2)19-11-13-35(33)17-51(45,46)37(27(35)15-19)31(43)29(41)25-9-7-23(49-25)21(39)5-6-22(40)24-8-10-26(50-24)30(42)32(44)38-28-16-20-12-14-36(28,34(20,3)4)18-52(38,47)48/h19-30,39-42H,5-18H2,1-4H3/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,35-,36-/m0/s1.
What are the key properties of (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-[(2R,5S)-5-[(1S,4S)-4-[(2S,5R)-5-[(1R)-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-1-hydroxy-2-oxoethyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxyethanone?
(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-[(2R,5S)-5-[(1S,4S)-4-[(2S,5R)-5-[(1R)-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-1-hydroxy-2-oxoethyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxyethanone has a molecular weight of 772.98 g/mol, XLogP of 1.04, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-[(2R,5S)-5-[(1S,4S)-4-[(2S,5R)-5-[(1R)-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-1-hydroxy-2-oxoethyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 25227697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).