[(1S,2S,3aR,5R,6E,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate

C34H48O14 — CID 163040299

About [(1S,2S,3aR,5R,6E,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate

[(1S,2S,3aR,5R,6E,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate (PubChem CID 163040299) has the molecular formula C34H48O14 and a molecular weight of 680.74 g/mol. Its IUPAC name is [(1S,2S,3aR,5R,6E,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate.

Molecular Properties

• Compound Name: [(1S,2S,3aR,5R,6E,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate
• PubChem CID: 163040299
• Molecular Formula: C34H48O14
• Molecular Weight: 680.74 g/mol
• Exact Mass: 680.30
• IUPAC Name: [(1S,2S,3aR,5R,6E,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate
• SMILES: C=C(C(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@@](C)(O)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)/C(C)=C\C)[C@@H]2[C@@H](OC(C)=O)C(=C)[C@@H]1O)[C@H](C)OO
• InChI: InChI=1S/C34H48O14/c1-12-16(2)29(38)46-25-17(3)15-34(42)23(25)26(44-21(7)35)19(5)24(37)27(47-30(39)18(4)20(6)48-43)28(45-22(8)36)32(9,10)13-14-33(11,41)31(34)40/h12-14,17,20,23-28,37,41-43H,4-5,15H2,1-3,6-11H3/b14-13+,16-12-/t17-,20-,23+,24-,25-,26-,27+,28+,33+,34+/m0/s1
• InChIKey: QDNYPUQBVWDXII-HWFJWAGASA-N
• XLogP: 2.29
• TPSA: 212.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.74
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aR,5R,6E,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate?

The IUPAC name of [(1S,2S,3aR,5R,6E,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate (CID 163040299) is [(1S,2S,3aR,5R,6E,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate.

What is the SMILES notation for [(1S,2S,3aR,5R,6E,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate?

The canonical SMILES for [(1S,2S,3aR,5R,6E,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate is C=C(C(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@@](C)(O)C(=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)/C(C)=C\C)[C@@H]2[C@@H](OC(C)=O)C(=C)[C@@H]1O)[C@H](C)OO.

What is the InChIKey of [(1S,2S,3aR,5R,6E,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate?

The InChIKey is QDNYPUQBVWDXII-HWFJWAGASA-N. The full InChI is InChI=1S/C34H48O14/c1-12-16(2)29(38)46-25-17(3)15-34(42)23(25)26(44-21(7)35)19(5)24(37)27(47-30(39)18(4)20(6)48-43)28(45-22(8)36)32(9,10)13-14-33(11,41)31(34)40/h12-14,17,20,23-28,37,41-43H,4-5,15H2,1-3,6-11H3/b14-13+,16-12-/t17-,20-,23+,24-,25-,26-,27+,28+,33+,34+/m0/s1.

What are the key properties of [(1S,2S,3aR,5R,6E,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate?

[(1S,2S,3aR,5R,6E,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate has a molecular weight of 680.74 g/mol, XLogP of 2.29, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3aR,5R,6E,9S,10R,11S,13R,13aR)-9,13-diacetyloxy-3a,5,11-trihydroxy-2,5,8,8-tetramethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-10-yl] (3S)-3-hydroperoxy-2-methylidenebutanoate is sourced from PubChem (CID 163040299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).