2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid

C23H30N2O6S2 — CID 11867141

IUPAC2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)Nc2nc3c(s2)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]3CC(=O)O)cc1
InChIInChI=1S/C23H30N2O6S2/c1-13-4-6-14(7-5-13)33(30,31)25-21-24-20-15(10-19(28)29)22(2)9-8-18(27)23(3,12-26)17(22)11-16(20)32-21/h4-7,15,17-18,26-27H,8-12H2,1-3H3,(H,24,25)(H,28,29)/t15-,17+,18-,22+,23+/m1/s1
InChIKeyIFPUAKWTPHNKME-MVAUCRKUSA-N
MW494.64 g/mol
LogP3.14
Rot. Bonds6

About 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid

2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid (PubChem CID 11867141) has the molecular formula C23H30N2O6S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
PubChem CID11867141
Molecular FormulaC23H30N2O6S2
Molecular Weight494.64 g/mol
Exact Mass494.15
IUPAC Name2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)Nc2nc3c(s2)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]3CC(=O)O)cc1
InChIInChI=1S/C23H30N2O6S2/c1-13-4-6-14(7-5-13)33(30,31)25-21-24-20-15(10-19(28)29)22(2)9-8-18(27)23(3,12-26)17(22)11-16(20)32-21/h4-7,15,17-18,26-27H,8-12H2,1-3H3,(H,24,25)(H,28,29)/t15-,17+,18-,22+,23+/m1/s1
InChIKeyIFPUAKWTPHNKME-MVAUCRKUSA-N
XLogP3.14
TPSA136.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid?
The IUPAC name of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid (CID 11867141) is 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid?
The canonical SMILES for 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid is Cc1ccc(S(=O)(=O)Nc2nc3c(s2)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]3CC(=O)O)cc1.
What is the InChIKey of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid?
The InChIKey is IFPUAKWTPHNKME-MVAUCRKUSA-N. The full InChI is InChI=1S/C23H30N2O6S2/c1-13-4-6-14(7-5-13)33(30,31)25-21-24-20-15(10-19(28)29)22(2)9-8-18(27)23(3,12-26)17(22)11-16(20)32-21/h4-7,15,17-18,26-27H,8-12H2,1-3H3,(H,24,25)(H,28,29)/t15-,17+,18-,22+,23+/m1/s1.
What are the key properties of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid?
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid has a molecular weight of 494.64 g/mol, XLogP of 3.14, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid is sourced from PubChem (CID 11867141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).