[(1S)-2-hydroxy-1-methyl-5-(2-sulfanylideneethyl)-6-[(4R,5R)-4,5,6-trihydroxy-7,7-dimethyl-4a-(3-methylbut-2-enoyloxymethyl)-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate

C37H58O8S — CID 130458333

IUPAC[(1S)-2-hydroxy-1-methyl-5-(2-sulfanylideneethyl)-6-[(4R,5R)-4,5,6-trihydroxy-7,7-dimethyl-4a-(3-methylbut-2-enoyloxymethyl)-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC[C@@]1(C)C(O)CCC2C(CC=S)C(C3CC4CC(C)(C)C(O)[C@H](O)C4(COC(=O)C=C(C)C)[C@H](O)C3)CCC21
InChIInChI=1S/C37H58O8S/c1-8-22(4)34(43)45-19-36(7)28-11-9-25(26(13-14-46)27(28)10-12-29(36)38)23-16-24-18-35(5,6)32(41)33(42)37(24,30(39)17-23)20-44-31(40)15-21(2)3/h8,14-15,23-30,32-33,38-39,41-42H,9-13,16-20H2,1-7H3/b22-8+/t23?,24?,25?,26?,27?,28?,29?,30-,32?,33+,36-,37?/m1/s1
InChIKeyPIAHWOQPYJXHPQ-XDSSCOFWSA-N
MW662.93 g/mol
LogP5.34
Rot. Bonds9

About [(1S)-2-hydroxy-1-methyl-5-(2-sulfanylideneethyl)-6-[(4R,5R)-4,5,6-trihydroxy-7,7-dimethyl-4a-(3-methylbut-2-enoyloxymethyl)-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate

[(1S)-2-hydroxy-1-methyl-5-(2-sulfanylideneethyl)-6-[(4R,5R)-4,5,6-trihydroxy-7,7-dimethyl-4a-(3-methylbut-2-enoyloxymethyl)-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate (PubChem CID 130458333) has the molecular formula C37H58O8S and a molecular weight of 662.93 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1-methyl-5-(2-sulfanylideneethyl)-6-[(4R,5R)-4,5,6-trihydroxy-7,7-dimethyl-4a-(3-methylbut-2-enoyloxymethyl)-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S)-2-hydroxy-1-methyl-5-(2-sulfanylideneethyl)-6-[(4R,5R)-4,5,6-trihydroxy-7,7-dimethyl-4a-(3-methylbut-2-enoyloxymethyl)-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate
PubChem CID130458333
Molecular FormulaC37H58O8S
Molecular Weight662.93 g/mol
Exact Mass662.39
IUPAC Name[(1S)-2-hydroxy-1-methyl-5-(2-sulfanylideneethyl)-6-[(4R,5R)-4,5,6-trihydroxy-7,7-dimethyl-4a-(3-methylbut-2-enoyloxymethyl)-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC[C@@]1(C)C(O)CCC2C(CC=S)C(C3CC4CC(C)(C)C(O)[C@H](O)C4(COC(=O)C=C(C)C)[C@H](O)C3)CCC21
InChIInChI=1S/C37H58O8S/c1-8-22(4)34(43)45-19-36(7)28-11-9-25(26(13-14-46)27(28)10-12-29(36)38)23-16-24-18-35(5,6)32(41)33(42)37(24,30(39)17-23)20-44-31(40)15-21(2)3/h8,14-15,23-30,32-33,38-39,41-42H,9-13,16-20H2,1-7H3/b22-8+/t23?,24?,25?,26?,27?,28?,29?,30-,32?,33+,36-,37?/m1/s1
InChIKeyPIAHWOQPYJXHPQ-XDSSCOFWSA-N
XLogP5.34
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.93
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(1S)-2-hydroxy-1-methyl-5-(2-sulfanylideneethyl)-6-[(4R,5R)-4,5,6-trihydroxy-7,7-dimethyl-4a-(3-methylbut-2-enoyloxymethyl)-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-1-methyl-5-(2-sulfanylideneethyl)-6-[(4R,5R)-4,5,6-trihydroxy-7,7-dimethyl-4a-(3-methylbut-2-enoyloxymethyl)-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S)-2-hydroxy-1-methyl-5-(2-sulfanylideneethyl)-6-[(4R,5R)-4,5,6-trihydroxy-7,7-dimethyl-4a-(3-methylbut-2-enoyloxymethyl)-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate (CID 130458333) is [(1S)-2-hydroxy-1-methyl-5-(2-sulfanylideneethyl)-6-[(4R,5R)-4,5,6-trihydroxy-7,7-dimethyl-4a-(3-methylbut-2-enoyloxymethyl)-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S)-2-hydroxy-1-methyl-5-(2-sulfanylideneethyl)-6-[(4R,5R)-4,5,6-trihydroxy-7,7-dimethyl-4a-(3-methylbut-2-enoyloxymethyl)-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S)-2-hydroxy-1-methyl-5-(2-sulfanylideneethyl)-6-[(4R,5R)-4,5,6-trihydroxy-7,7-dimethyl-4a-(3-methylbut-2-enoyloxymethyl)-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC[C@@]1(C)C(O)CCC2C(CC=S)C(C3CC4CC(C)(C)C(O)[C@H](O)C4(COC(=O)C=C(C)C)[C@H](O)C3)CCC21.
What is the InChIKey of [(1S)-2-hydroxy-1-methyl-5-(2-sulfanylideneethyl)-6-[(4R,5R)-4,5,6-trihydroxy-7,7-dimethyl-4a-(3-methylbut-2-enoyloxymethyl)-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate?
The InChIKey is PIAHWOQPYJXHPQ-XDSSCOFWSA-N. The full InChI is InChI=1S/C37H58O8S/c1-8-22(4)34(43)45-19-36(7)28-11-9-25(26(13-14-46)27(28)10-12-29(36)38)23-16-24-18-35(5,6)32(41)33(42)37(24,30(39)17-23)20-44-31(40)15-21(2)3/h8,14-15,23-30,32-33,38-39,41-42H,9-13,16-20H2,1-7H3/b22-8+/t23?,24?,25?,26?,27?,28?,29?,30-,32?,33+,36-,37?/m1/s1.
What are the key properties of [(1S)-2-hydroxy-1-methyl-5-(2-sulfanylideneethyl)-6-[(4R,5R)-4,5,6-trihydroxy-7,7-dimethyl-4a-(3-methylbut-2-enoyloxymethyl)-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate?
[(1S)-2-hydroxy-1-methyl-5-(2-sulfanylideneethyl)-6-[(4R,5R)-4,5,6-trihydroxy-7,7-dimethyl-4a-(3-methylbut-2-enoyloxymethyl)-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate has a molecular weight of 662.93 g/mol, XLogP of 5.34, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-hydroxy-1-methyl-5-(2-sulfanylideneethyl)-6-[(4R,5R)-4,5,6-trihydroxy-7,7-dimethyl-4a-(3-methylbut-2-enoyloxymethyl)-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 130458333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).