[(2S,3S,4R,4aR,5S,6S,6aR,6bR,9S,10S,12aR)-2,4,5,6,10-pentahydroxy-6b,9,12a-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,9-tris(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate

C36H56O9S3 — CID 139428208

About [(2S,3S,4R,4aR,5S,6S,6aR,6bR,9S,10S,12aR)-2,4,5,6,10-pentahydroxy-6b,9,12a-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,9-tris(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate

[(2S,3S,4R,4aR,5S,6S,6aR,6bR,9S,10S,12aR)-2,4,5,6,10-pentahydroxy-6b,9,12a-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,9-tris(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate (PubChem CID 139428208) has the molecular formula C36H56O9S3 and a molecular weight of 729.04 g/mol. Its IUPAC name is [(2S,3S,4R,4aR,5S,6S,6aR,6bR,9S,10S,12aR)-2,4,5,6,10-pentahydroxy-6b,9,12a-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,9-tris(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,4aR,5S,6S,6aR,6bR,9S,10S,12aR)-2,4,5,6,10-pentahydroxy-6b,9,12a-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,9-tris(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate
• PubChem CID: 139428208
• Molecular Formula: C36H56O9S3
• Molecular Weight: 729.04 g/mol
• Exact Mass: 728.31
• IUPAC Name: [(2S,3S,4R,4aR,5S,6S,6aR,6bR,9S,10S,12aR)-2,4,5,6,10-pentahydroxy-6b,9,12a-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,9-tris(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate
• SMILES: C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@]2(COC(=O)C(C)CC)C(C[C@]1(O)S)C1=CCC3[C@@]4(C)CC[C@H](O)[C@@](C)(S)C4CC[C@@]3(C)[C@]1(S)[C@@H](O)[C@H]2O
• InChI: InChI=1S/C36H56O9S3/c1-8-18(3)29(41)44-17-34-21(16-35(43,47)28(27(34)40)45-30(42)19(4)9-2)20-10-11-22-31(5)14-13-24(37)33(7,46)23(31)12-15-32(22,6)36(20,48)26(39)25(34)38/h9-10,18,21-28,37-40,43,46-48H,8,11-17H2,1-7H3/b19-9-/t18?,21?,22?,23?,24-,25+,26-,27-,28-,31+,32+,33-,34-,35-,36+/m0/s1
• InChIKey: DQTZPMDUGQRDJX-MHUZYVBHSA-N
• XLogP: 4.06
• TPSA: 153.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.04
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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,9S,10S,12aR)-2,4,5,6,10-pentahydroxy-6b,9,12a-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,9-tris(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate?

The IUPAC name of [(2S,3S,4R,4aR,5S,6S,6aR,6bR,9S,10S,12aR)-2,4,5,6,10-pentahydroxy-6b,9,12a-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,9-tris(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate (CID 139428208) is [(2S,3S,4R,4aR,5S,6S,6aR,6bR,9S,10S,12aR)-2,4,5,6,10-pentahydroxy-6b,9,12a-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,9-tris(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate.

What is the SMILES notation for [(2S,3S,4R,4aR,5S,6S,6aR,6bR,9S,10S,12aR)-2,4,5,6,10-pentahydroxy-6b,9,12a-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,9-tris(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate?

The canonical SMILES for [(2S,3S,4R,4aR,5S,6S,6aR,6bR,9S,10S,12aR)-2,4,5,6,10-pentahydroxy-6b,9,12a-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,9-tris(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate is C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@]2(COC(=O)C(C)CC)C(C[C@]1(O)S)C1=CCC3[C@@]4(C)CC[C@H](O)[C@@](C)(S)C4CC[C@@]3(C)[C@]1(S)[C@@H](O)[C@H]2O.

What is the InChIKey of [(2S,3S,4R,4aR,5S,6S,6aR,6bR,9S,10S,12aR)-2,4,5,6,10-pentahydroxy-6b,9,12a-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,9-tris(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate?

The InChIKey is DQTZPMDUGQRDJX-MHUZYVBHSA-N. The full InChI is InChI=1S/C36H56O9S3/c1-8-18(3)29(41)44-17-34-21(16-35(43,47)28(27(34)40)45-30(42)19(4)9-2)20-10-11-22-31(5)14-13-24(37)33(7,46)23(31)12-15-32(22,6)36(20,48)26(39)25(34)38/h9-10,18,21-28,37-40,43,46-48H,8,11-17H2,1-7H3/b19-9-/t18?,21?,22?,23?,24-,25+,26-,27-,28-,31+,32+,33-,34-,35-,36+/m0/s1.

What are the key properties of [(2S,3S,4R,4aR,5S,6S,6aR,6bR,9S,10S,12aR)-2,4,5,6,10-pentahydroxy-6b,9,12a-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,9-tris(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate?

[(2S,3S,4R,4aR,5S,6S,6aR,6bR,9S,10S,12aR)-2,4,5,6,10-pentahydroxy-6b,9,12a-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,9-tris(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate has a molecular weight of 729.04 g/mol, XLogP of 4.06, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,4aR,5S,6S,6aR,6bR,9S,10S,12aR)-2,4,5,6,10-pentahydroxy-6b,9,12a-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,6a,9-tris(sulfanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl 2-methylbutanoate is sourced from PubChem (CID 139428208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).