[(3S,4S,6aS,6bR,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6b,11,11-tetramethyl-8a-(3-methylbut-2-enoyloxymethyl)-6a,14b-bis(sulfanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate

C38H58O8S2 — CID 154954053

About [(3S,4S,6aS,6bR,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6b,11,11-tetramethyl-8a-(3-methylbut-2-enoyloxymethyl)-6a,14b-bis(sulfanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate

[(3S,4S,6aS,6bR,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6b,11,11-tetramethyl-8a-(3-methylbut-2-enoyloxymethyl)-6a,14b-bis(sulfanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate (PubChem CID 154954053) has the molecular formula C38H58O8S2 and a molecular weight of 707.01 g/mol. Its IUPAC name is [(3S,4S,6aS,6bR,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6b,11,11-tetramethyl-8a-(3-methylbut-2-enoyloxymethyl)-6a,14b-bis(sulfanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(3S,4S,6aS,6bR,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6b,11,11-tetramethyl-8a-(3-methylbut-2-enoyloxymethyl)-6a,14b-bis(sulfanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate
• PubChem CID: 154954053
• Molecular Formula: C38H58O8S2
• Molecular Weight: 707.01 g/mol
• Exact Mass: 706.36
• IUPAC Name: [(3S,4S,6aS,6bR,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6b,11,11-tetramethyl-8a-(3-methylbut-2-enoyloxymethyl)-6a,14b-bis(sulfanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)OC[C@]1(C)C2CC[C@]3(S)C(CC=C4C5CC(C)(C)[C@@H](O)[C@H](O)[C@]5(COC(=O)C=C(C)C)[C@H](O)C[C@]43C)[C@@]2(S)CC[C@@H]1O
• InChI: InChI=1S/C38H58O8S2/c1-9-22(4)32(44)46-19-34(7)25-12-15-38(48)26(37(25,47)14-13-27(34)39)11-10-23-24-17-33(5,6)30(42)31(43)36(24,28(40)18-35(23,38)8)20-45-29(41)16-21(2)3/h9-10,16,24-28,30-31,39-40,42-43,47-48H,11-15,17-20H2,1-8H3/b22-9+/t24?,25?,26?,27-,28+,30-,31-,34+,35+,36-,37+,38-/m0/s1
• InChIKey: IHKXLHXRPHKGON-VFUBDYFDSA-N
• XLogP: 5.38
• TPSA: 133.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.01
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6aS,6bR,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6b,11,11-tetramethyl-8a-(3-methylbut-2-enoyloxymethyl)-6a,14b-bis(sulfanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate?

The IUPAC name of [(3S,4S,6aS,6bR,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6b,11,11-tetramethyl-8a-(3-methylbut-2-enoyloxymethyl)-6a,14b-bis(sulfanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate (CID 154954053) is [(3S,4S,6aS,6bR,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6b,11,11-tetramethyl-8a-(3-methylbut-2-enoyloxymethyl)-6a,14b-bis(sulfanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(3S,4S,6aS,6bR,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6b,11,11-tetramethyl-8a-(3-methylbut-2-enoyloxymethyl)-6a,14b-bis(sulfanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate?

The canonical SMILES for [(3S,4S,6aS,6bR,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6b,11,11-tetramethyl-8a-(3-methylbut-2-enoyloxymethyl)-6a,14b-bis(sulfanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC[C@]1(C)C2CC[C@]3(S)C(CC=C4C5CC(C)(C)[C@@H](O)[C@H](O)[C@]5(COC(=O)C=C(C)C)[C@H](O)C[C@]43C)[C@@]2(S)CC[C@@H]1O.

What is the InChIKey of [(3S,4S,6aS,6bR,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6b,11,11-tetramethyl-8a-(3-methylbut-2-enoyloxymethyl)-6a,14b-bis(sulfanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate?

The InChIKey is IHKXLHXRPHKGON-VFUBDYFDSA-N. The full InChI is InChI=1S/C38H58O8S2/c1-9-22(4)32(44)46-19-34(7)25-12-15-38(48)26(37(25,47)14-13-27(34)39)11-10-23-24-17-33(5,6)30(42)31(43)36(24,28(40)18-35(23,38)8)20-45-29(41)16-21(2)3/h9-10,16,24-28,30-31,39-40,42-43,47-48H,11-15,17-20H2,1-8H3/b22-9+/t24?,25?,26?,27-,28+,30-,31-,34+,35+,36-,37+,38-/m0/s1.

What are the key properties of [(3S,4S,6aS,6bR,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6b,11,11-tetramethyl-8a-(3-methylbut-2-enoyloxymethyl)-6a,14b-bis(sulfanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate?

[(3S,4S,6aS,6bR,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6b,11,11-tetramethyl-8a-(3-methylbut-2-enoyloxymethyl)-6a,14b-bis(sulfanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate has a molecular weight of 707.01 g/mol, XLogP of 5.38, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6aS,6bR,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6b,11,11-tetramethyl-8a-(3-methylbut-2-enoyloxymethyl)-6a,14b-bis(sulfanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 154954053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).