[(1S,2S,3aR,5R,6Z,9S,10S,11S,13R,13aS)-9,10-diacetyloxy-3a,5,13-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-11-yl] 3-hydroperoxy-2-methylidenebutanoate

C34H48O14 — CID 102511222

IUPAC[(1S,2S,3aR,5R,6Z,9S,10S,11S,13R,13aS)-9,10-diacetyloxy-3a,5,13-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-11-yl] 3-hydroperoxy-2-methylidenebutanoate
SMILESC=C(C(=O)O[C@H]1C(=C)[C@H](O)[C@H]2[C@@H](OC(=O)/C(C)=C\C)[C@@H](C)C[C@]2(O)C(=O)[C@](C)(O)/C=C\C(C)(C)[C@H](OC(C)=O)[C@@H]1OC(C)=O)C(C)OO
InChIInChI=1S/C34H48O14/c1-12-16(2)29(38)46-25-17(3)15-34(42)23(25)24(37)19(5)26(47-30(39)18(4)20(6)48-43)27(44-21(7)35)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
InChIKeySYDBABZPEIWXAN-UBJHDVLHSA-N
MW680.74 g/mol
LogP2.29
Rot. Bonds8

About [(1S,2S,3aR,5R,6Z,9S,10S,11S,13R,13aS)-9,10-diacetyloxy-3a,5,13-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-11-yl] 3-hydroperoxy-2-methylidenebutanoate

[(1S,2S,3aR,5R,6Z,9S,10S,11S,13R,13aS)-9,10-diacetyloxy-3a,5,13-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-11-yl] 3-hydroperoxy-2-methylidenebutanoate (PubChem CID 102511222) has the molecular formula C34H48O14 and a molecular weight of 680.74 g/mol. Its IUPAC name is [(1S,2S,3aR,5R,6Z,9S,10S,11S,13R,13aS)-9,10-diacetyloxy-3a,5,13-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-11-yl] 3-hydroperoxy-2-methylidenebutanoate.

Molecular Properties

Compound Name[(1S,2S,3aR,5R,6Z,9S,10S,11S,13R,13aS)-9,10-diacetyloxy-3a,5,13-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-11-yl] 3-hydroperoxy-2-methylidenebutanoate
PubChem CID102511222
Molecular FormulaC34H48O14
Molecular Weight680.74 g/mol
Exact Mass680.30
IUPAC Name[(1S,2S,3aR,5R,6Z,9S,10S,11S,13R,13aS)-9,10-diacetyloxy-3a,5,13-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-11-yl] 3-hydroperoxy-2-methylidenebutanoate
SMILESC=C(C(=O)O[C@H]1C(=C)[C@H](O)[C@H]2[C@@H](OC(=O)/C(C)=C\C)[C@@H](C)C[C@]2(O)C(=O)[C@](C)(O)/C=C\C(C)(C)[C@H](OC(C)=O)[C@@H]1OC(C)=O)C(C)OO
InChIInChI=1S/C34H48O14/c1-12-16(2)29(38)46-25-17(3)15-34(42)23(25)24(37)19(5)26(47-30(39)18(4)20(6)48-43)27(44-21(7)35)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
InChIKeySYDBABZPEIWXAN-UBJHDVLHSA-N
XLogP2.29
TPSA212.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.74
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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'}

Analyze [(1S,2S,3aR,5R,6Z,9S,10S,11S,13R,13aS)-9,10-diacetyloxy-3a,5,13-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-11-yl] 3-hydroperoxy-2-methylidenebutanoate with MolForge

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Related Compounds

[(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
[(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-3a,5-dihydroxy-2,5,8,8-tetramethyl-10,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
CID 163186729
[(1S,2S,3aR,5R,9S,10S,11S,13R,13aR)-1,10,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
CID 162887975
[(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-10,13-diacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1,11-bis(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
CID 54589432
[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aR)-9,10,11-triacetyloxy-1,3a-dihydroxy-2,5,8,8-tetramethyl-2-[(2R)-2-methylbutanoyl]oxy-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] (2R)-2-methylbutanoate
CID 162989331
[(1R,3S,4S,5R,7S,8R,9R,10E,12S,13S,14S)-4,9,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] (E)-2-methylbut-2-enoate
CID 163031220
[(1S,2S,3aR,5S,6Z,9S,10S,11S,13R,13aR)-1,3a,9,10,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
CID 102017565
[(1R,2R,3aS,5R,9R,10R,11R,13S,13aS)-3a,9,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 163004863
[4-acetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-13-(2-methylbut-2-enoyloxy)-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbut-2-enoate
CID 74941717
[(2R,5R,6E,10R,13S,13aS)-1,3a,11,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] (E)-2-methylbut-2-enoate
CID 146035634
[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4-acetyloxy-9,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] (E)-2-methylbut-2-enoate
CID 23255566
[13-acetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1-propanoyloxy-9-(pyridine-3-carbonyloxy)-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-10-yl] pyridine-3-carboxylate
CID 78117530

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aR,5R,6Z,9S,10S,11S,13R,13aS)-9,10-diacetyloxy-3a,5,13-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-11-yl] 3-hydroperoxy-2-methylidenebutanoate?
The IUPAC name of [(1S,2S,3aR,5R,6Z,9S,10S,11S,13R,13aS)-9,10-diacetyloxy-3a,5,13-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-11-yl] 3-hydroperoxy-2-methylidenebutanoate (CID 102511222) is [(1S,2S,3aR,5R,6Z,9S,10S,11S,13R,13aS)-9,10-diacetyloxy-3a,5,13-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-11-yl] 3-hydroperoxy-2-methylidenebutanoate.
What is the SMILES notation for [(1S,2S,3aR,5R,6Z,9S,10S,11S,13R,13aS)-9,10-diacetyloxy-3a,5,13-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-11-yl] 3-hydroperoxy-2-methylidenebutanoate?
The canonical SMILES for [(1S,2S,3aR,5R,6Z,9S,10S,11S,13R,13aS)-9,10-diacetyloxy-3a,5,13-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-11-yl] 3-hydroperoxy-2-methylidenebutanoate is C=C(C(=O)O[C@H]1C(=C)[C@H](O)[C@H]2[C@@H](OC(=O)/C(C)=C\C)[C@@H](C)C[C@]2(O)C(=O)[C@](C)(O)/C=C\C(C)(C)[C@H](OC(C)=O)[C@@H]1OC(C)=O)C(C)OO.
What is the InChIKey of [(1S,2S,3aR,5R,6Z,9S,10S,11S,13R,13aS)-9,10-diacetyloxy-3a,5,13-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-11-yl] 3-hydroperoxy-2-methylidenebutanoate?
The InChIKey is SYDBABZPEIWXAN-UBJHDVLHSA-N. The full InChI is InChI=1S/C34H48O14/c1-12-16(2)29(38)46-25-17(3)15-34(42)23(25)24(37)19(5)26(47-30(39)18(4)20(6)48-43)27(44-21(7)35)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,6Z,9S,10S,11S,13R,13aS)-9,10-diacetyloxy-3a,5,13-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-11-yl] 3-hydroperoxy-2-methylidenebutanoate?
[(1S,2S,3aR,5R,6Z,9S,10S,11S,13R,13aS)-9,10-diacetyloxy-3a,5,13-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-11-yl] 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,6Z,9S,10S,11S,13R,13aS)-9,10-diacetyloxy-3a,5,13-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-11-yl] 3-hydroperoxy-2-methylidenebutanoate is sourced from PubChem (CID 102511222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).