[(2S,3S,4R,4aR,5S,6S,6aR,6bR,10S,12aR)-2,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-12a-methyl-4-(2-methylpropanoyloxy)-2,6a,9,9-tetrakis(sulfanyl)-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate

C33H50O9S4 — CID 166957101

About [(2S,3S,4R,4aR,5S,6S,6aR,6bR,10S,12aR)-2,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-12a-methyl-4-(2-methylpropanoyloxy)-2,6a,9,9-tetrakis(sulfanyl)-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate

[(2S,3S,4R,4aR,5S,6S,6aR,6bR,10S,12aR)-2,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-12a-methyl-4-(2-methylpropanoyloxy)-2,6a,9,9-tetrakis(sulfanyl)-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 166957101) has the molecular formula C33H50O9S4 and a molecular weight of 719.02 g/mol. Its IUPAC name is [(2S,3S,4R,4aR,5S,6S,6aR,6bR,10S,12aR)-2,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-12a-methyl-4-(2-methylpropanoyloxy)-2,6a,9,9-tetrakis(sulfanyl)-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,4aR,5S,6S,6aR,6bR,10S,12aR)-2,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-12a-methyl-4-(2-methylpropanoyloxy)-2,6a,9,9-tetrakis(sulfanyl)-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 166957101
• Molecular Formula: C33H50O9S4
• Molecular Weight: 719.02 g/mol
• Exact Mass: 718.23
• IUPAC Name: [(2S,3S,4R,4aR,5S,6S,6aR,6bR,10S,12aR)-2,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-12a-methyl-4-(2-methylpropanoyloxy)-2,6a,9,9-tetrakis(sulfanyl)-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@@]2(CO)C(C[C@]1(O)S)C1=CCC3[C@@H](CCC4C(S)(S)[C@@H](O)CC[C@]34C)[C@]1(S)[C@@H](O)[C@H]2O
• InChI: InChI=1S/C33H50O9S4/c1-6-16(4)28(39)42-26-25(41-27(38)15(2)3)30(14-34)20(13-31(26,40)43)19-8-7-17-18(32(19,44)24(37)23(30)36)9-10-21-29(17,5)12-11-22(35)33(21,45)46/h6,8,15,17-18,20-26,34-37,40,43-46H,7,9-14H2,1-5H3/b16-6-/t17?,18-,20?,21?,22+,23-,24+,25+,26+,29-,30+,31+,32-/m1/s1
• InChIKey: SNLDBGSKTVOPEO-RLMRHSSASA-N
• XLogP: 3.14
• TPSA: 153.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.02
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [(2S,3S,4R,4aR,5S,6S,6aR,6bR,10S,12aR)-2,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-12a-methyl-4-(2-methylpropanoyloxy)-2,6a,9,9-tetrakis(sulfanyl)-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(2S,3S,4R,4aR,5S,6S,6aR,6bR,10S,12aR)-2,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-12a-methyl-4-(2-methylpropanoyloxy)-2,6a,9,9-tetrakis(sulfanyl)-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate (CID 166957101) is [(2S,3S,4R,4aR,5S,6S,6aR,6bR,10S,12aR)-2,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-12a-methyl-4-(2-methylpropanoyloxy)-2,6a,9,9-tetrakis(sulfanyl)-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(2S,3S,4R,4aR,5S,6S,6aR,6bR,10S,12aR)-2,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-12a-methyl-4-(2-methylpropanoyloxy)-2,6a,9,9-tetrakis(sulfanyl)-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(2S,3S,4R,4aR,5S,6S,6aR,6bR,10S,12aR)-2,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-12a-methyl-4-(2-methylpropanoyloxy)-2,6a,9,9-tetrakis(sulfanyl)-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@@]2(CO)C(C[C@]1(O)S)C1=CCC3[C@@H](CCC4C(S)(S)[C@@H](O)CC[C@]34C)[C@]1(S)[C@@H](O)[C@H]2O.

What is the InChIKey of [(2S,3S,4R,4aR,5S,6S,6aR,6bR,10S,12aR)-2,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-12a-methyl-4-(2-methylpropanoyloxy)-2,6a,9,9-tetrakis(sulfanyl)-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate?

The InChIKey is SNLDBGSKTVOPEO-RLMRHSSASA-N. The full InChI is InChI=1S/C33H50O9S4/c1-6-16(4)28(39)42-26-25(41-27(38)15(2)3)30(14-34)20(13-31(26,40)43)19-8-7-17-18(32(19,44)24(37)23(30)36)9-10-21-29(17,5)12-11-22(35)33(21,45)46/h6,8,15,17-18,20-26,34-37,40,43-46H,7,9-14H2,1-5H3/b16-6-/t17?,18-,20?,21?,22+,23-,24+,25+,26+,29-,30+,31+,32-/m1/s1.

What are the key properties of [(2S,3S,4R,4aR,5S,6S,6aR,6bR,10S,12aR)-2,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-12a-methyl-4-(2-methylpropanoyloxy)-2,6a,9,9-tetrakis(sulfanyl)-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate?

[(2S,3S,4R,4aR,5S,6S,6aR,6bR,10S,12aR)-2,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-12a-methyl-4-(2-methylpropanoyloxy)-2,6a,9,9-tetrakis(sulfanyl)-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 719.02 g/mol, XLogP of 3.14, 5 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,4aR,5S,6S,6aR,6bR,10S,12aR)-2,5,6,10-tetrahydroxy-4a-(hydroxymethyl)-12a-methyl-4-(2-methylpropanoyloxy)-2,6a,9,9-tetrakis(sulfanyl)-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 166957101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).