[(2S,3S,4R,4aR,6aS,6bR,9S,10S,12aR)-2,10-dihydroxy-4a,9-bis(hydroxymethyl)-6a,6b,9,12a-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate

C38H58O8S — CID 156542484

About [(2S,3S,4R,4aR,6aS,6bR,9S,10S,12aR)-2,10-dihydroxy-4a,9-bis(hydroxymethyl)-6a,6b,9,12a-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate

[(2S,3S,4R,4aR,6aS,6bR,9S,10S,12aR)-2,10-dihydroxy-4a,9-bis(hydroxymethyl)-6a,6b,9,12a-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 156542484) has the molecular formula C38H58O8S and a molecular weight of 674.94 g/mol. Its IUPAC name is [(2S,3S,4R,4aR,6aS,6bR,9S,10S,12aR)-2,10-dihydroxy-4a,9-bis(hydroxymethyl)-6a,6b,9,12a-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,4aR,6aS,6bR,9S,10S,12aR)-2,10-dihydroxy-4a,9-bis(hydroxymethyl)-6a,6b,9,12a-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 156542484
• Molecular Formula: C38H58O8S
• Molecular Weight: 674.94 g/mol
• Exact Mass: 674.39
• IUPAC Name: [(2S,3S,4R,4aR,6aS,6bR,9S,10S,12aR)-2,10-dihydroxy-4a,9-bis(hydroxymethyl)-6a,6b,9,12a-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-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)[C@@](O)(S)CC2C3=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@]21CO
• InChI: InChI=1S/C38H58O8S/c1-9-22(3)31(42)45-29-30(46-32(43)23(4)10-2)38(44,47)19-25-24-11-12-27-33(5)15-14-28(41)34(6,20-39)26(33)13-16-36(27,8)35(24,7)17-18-37(25,29)21-40/h9-11,25-30,39-41,44,47H,12-21H2,1-8H3/b22-9-,23-10-/t25?,26?,27?,28-,29-,30-,33-,34+,35+,36+,37-,38-/m0/s1
• InChIKey: SUJIKUSAGFIAGP-XDNCXBTOSA-N
• XLogP: 5.68
• TPSA: 133.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.94
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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,6aS,6bR,9S,10S,12aR)-2,10-dihydroxy-4a,9-bis(hydroxymethyl)-6a,6b,9,12a-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(2S,3S,4R,4aR,6aS,6bR,9S,10S,12aR)-2,10-dihydroxy-4a,9-bis(hydroxymethyl)-6a,6b,9,12a-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate (CID 156542484) is [(2S,3S,4R,4aR,6aS,6bR,9S,10S,12aR)-2,10-dihydroxy-4a,9-bis(hydroxymethyl)-6a,6b,9,12a-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(2S,3S,4R,4aR,6aS,6bR,9S,10S,12aR)-2,10-dihydroxy-4a,9-bis(hydroxymethyl)-6a,6b,9,12a-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(2S,3S,4R,4aR,6aS,6bR,9S,10S,12aR)-2,10-dihydroxy-4a,9-bis(hydroxymethyl)-6a,6b,9,12a-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-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)[C@@](O)(S)CC2C3=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@]21CO.

What is the InChIKey of [(2S,3S,4R,4aR,6aS,6bR,9S,10S,12aR)-2,10-dihydroxy-4a,9-bis(hydroxymethyl)-6a,6b,9,12a-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate?

The InChIKey is SUJIKUSAGFIAGP-XDNCXBTOSA-N. The full InChI is InChI=1S/C38H58O8S/c1-9-22(3)31(42)45-29-30(46-32(43)23(4)10-2)38(44,47)19-25-24-11-12-27-33(5)15-14-28(41)34(6,20-39)26(33)13-16-36(27,8)35(24,7)17-18-37(25,29)21-40/h9-11,25-30,39-41,44,47H,12-21H2,1-8H3/b22-9-,23-10-/t25?,26?,27?,28-,29-,30-,33-,34+,35+,36+,37-,38-/m0/s1.

What are the key properties of [(2S,3S,4R,4aR,6aS,6bR,9S,10S,12aR)-2,10-dihydroxy-4a,9-bis(hydroxymethyl)-6a,6b,9,12a-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate?

[(2S,3S,4R,4aR,6aS,6bR,9S,10S,12aR)-2,10-dihydroxy-4a,9-bis(hydroxymethyl)-6a,6b,9,12a-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 674.94 g/mol, XLogP of 5.68, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,4aR,6aS,6bR,9S,10S,12aR)-2,10-dihydroxy-4a,9-bis(hydroxymethyl)-6a,6b,9,12a-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-sulfanyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 156542484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).