[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate

C26H42N2O4S — CID 162803216

IUPAC[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate
SMILESCCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@]2(C)Cc3sc(COC(=O)C(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H42N2O4S/c1-9-28(10-2)23(30)15(3)17-11-12-26(8)13-18-21(16(4)20(26)22(17)29)27-19(33-18)14-32-24(31)25(5,6)7/h15-17,20,22,29H,9-14H2,1-8H3/t15-,16-,17-,20+,22-,26+/m0/s1
InChIKeyPYTZKUONQRFNNU-DEUSNUFJSA-N
MW478.70 g/mol
LogP4.79
Rot. Bonds6

About [(4S,4aS,5S,6S,8aR)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate

[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 162803216) has the molecular formula C26H42N2O4S and a molecular weight of 478.70 g/mol. Its IUPAC name is [(4S,4aS,5S,6S,8aR)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID162803216
Molecular FormulaC26H42N2O4S
Molecular Weight478.70 g/mol
Exact Mass478.29
IUPAC Name[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate
SMILESCCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@]2(C)Cc3sc(COC(=O)C(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H42N2O4S/c1-9-28(10-2)23(30)15(3)17-11-12-26(8)13-18-21(16(4)20(26)22(17)29)27-19(33-18)14-32-24(31)25(5,6)7/h15-17,20,22,29H,9-14H2,1-8H3/t15-,16-,17-,20+,22-,26+/m0/s1
InChIKeyPYTZKUONQRFNNU-DEUSNUFJSA-N
XLogP4.79
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.70
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4S,4aS,5S,6S,8aR)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,5S,6S,8aR)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4S,4aS,5S,6S,8aR)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate (CID 162803216) is [(4S,4aS,5S,6S,8aR)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4S,4aS,5S,6S,8aR)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4S,4aS,5S,6S,8aR)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate is CCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@]2(C)Cc3sc(COC(=O)C(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of [(4S,4aS,5S,6S,8aR)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is PYTZKUONQRFNNU-DEUSNUFJSA-N. The full InChI is InChI=1S/C26H42N2O4S/c1-9-28(10-2)23(30)15(3)17-11-12-26(8)13-18-21(16(4)20(26)22(17)29)27-19(33-18)14-32-24(31)25(5,6)7/h15-17,20,22,29H,9-14H2,1-8H3/t15-,16-,17-,20+,22-,26+/m0/s1.
What are the key properties of [(4S,4aS,5S,6S,8aR)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate?
[(4S,4aS,5S,6S,8aR)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 478.70 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,5S,6S,8aR)-6-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 162803216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).