(1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoxy]-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-7-[(E)-2-methylbut-2-enoxy]-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-diene-4,10-dione

C40H48O10 — CID 127032719

IUPAC(1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoxy]-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-7-[(E)-2-methylbut-2-enoxy]-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-diene-4,10-dione
SMILESC/C=C(\C)CO[C@@H]1CC([C@@H](O)[C@]2(C)C=C3OC(=O)C4=C3[C@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@H](OC/C(C)=C/C)C4)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]21
InChIInChI=1S/C40H48O10/c1-9-17(3)15-46-25-12-22(31-24(41)11-19(5)28(31)34-29(25)20(6)37(43)49-34)36(42)40(8)14-27-32-23(39(45)48-27)13-26(47-16-18(4)10-2)30-21(7)38(44)50-35(30)33(32)40/h9-11,14,20-21,25-26,28-30,33-36,42H,12-13,15-16H2,1-8H3/b17-9+,18-10+/t20-,21-,25-,26-,28+,29-,30-,33+,34-,35+,36-,40-/m1/s1
InChIKeyCJTHXJVHTICQLU-CAMZPUQGSA-N
MW688.81 g/mol
LogP5.03
Rot. Bonds8

About (1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoxy]-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-7-[(E)-2-methylbut-2-enoxy]-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-diene-4,10-dione

(1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoxy]-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-7-[(E)-2-methylbut-2-enoxy]-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-diene-4,10-dione (PubChem CID 127032719) has the molecular formula C40H48O10 and a molecular weight of 688.81 g/mol. Its IUPAC name is (1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoxy]-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-7-[(E)-2-methylbut-2-enoxy]-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-diene-4,10-dione.

Molecular Properties

Compound Name(1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoxy]-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-7-[(E)-2-methylbut-2-enoxy]-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-diene-4,10-dione
PubChem CID127032719
Molecular FormulaC40H48O10
Molecular Weight688.81 g/mol
Exact Mass688.32
IUPAC Name(1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoxy]-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-7-[(E)-2-methylbut-2-enoxy]-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-diene-4,10-dione
SMILESC/C=C(\C)CO[C@@H]1CC([C@@H](O)[C@]2(C)C=C3OC(=O)C4=C3[C@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@H](OC/C(C)=C/C)C4)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]21
InChIInChI=1S/C40H48O10/c1-9-17(3)15-46-25-12-22(31-24(41)11-19(5)28(31)34-29(25)20(6)37(43)49-34)36(42)40(8)14-27-32-23(39(45)48-27)13-26(47-16-18(4)10-2)30-21(7)38(44)50-35(30)33(32)40/h9-11,14,20-21,25-26,28-30,33-36,42H,12-13,15-16H2,1-8H3/b17-9+,18-10+/t20-,21-,25-,26-,28+,29-,30-,33+,34-,35+,36-,40-/m1/s1
InChIKeyCJTHXJVHTICQLU-CAMZPUQGSA-N
XLogP5.03
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoxy]-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-7-[(E)-2-methylbut-2-enoxy]-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-diene-4,10-dione with MolForge

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Related Compounds

[(3R,3aR,4R,9aS,9bR)-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbut-2-enoate
CID 162975309
[(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate
CID 933636
[(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbut-2-enoate
CID 162919947
[(3S,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
CID 139292029
[(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-chloroacetate
CID 86809360
(3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2,2-diphenylacetate
CID 3792706
[(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2,2,2-trichloroacetate
CID 11873813
(3S,3aR,4R,9aS,9bS)-3,6,9-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 155568587
(3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) benzenesulfonate
CID 3404857
[(3S,3aR,4S,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
CID 14355818
4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 14138137
[(3aR,4S,9aS,9bR)-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162992812

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoxy]-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-7-[(E)-2-methylbut-2-enoxy]-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-diene-4,10-dione?
The IUPAC name of (1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoxy]-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-7-[(E)-2-methylbut-2-enoxy]-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-diene-4,10-dione (CID 127032719) is (1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoxy]-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-7-[(E)-2-methylbut-2-enoxy]-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-diene-4,10-dione.
What is the SMILES notation for (1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoxy]-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-7-[(E)-2-methylbut-2-enoxy]-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-diene-4,10-dione?
The canonical SMILES for (1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoxy]-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-7-[(E)-2-methylbut-2-enoxy]-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-diene-4,10-dione is C/C=C(\C)CO[C@@H]1CC([C@@H](O)[C@]2(C)C=C3OC(=O)C4=C3[C@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@H](OC/C(C)=C/C)C4)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]21.
What is the InChIKey of (1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoxy]-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-7-[(E)-2-methylbut-2-enoxy]-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-diene-4,10-dione?
The InChIKey is CJTHXJVHTICQLU-CAMZPUQGSA-N. The full InChI is InChI=1S/C40H48O10/c1-9-17(3)15-46-25-12-22(31-24(41)11-19(5)28(31)34-29(25)20(6)37(43)49-34)36(42)40(8)14-27-32-23(39(45)48-27)13-26(47-16-18(4)10-2)30-21(7)38(44)50-35(30)33(32)40/h9-11,14,20-21,25-26,28-30,33-36,42H,12-13,15-16H2,1-8H3/b17-9+,18-10+/t20-,21-,25-,26-,28+,29-,30-,33+,34-,35+,36-,40-/m1/s1.
What are the key properties of (1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoxy]-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-7-[(E)-2-methylbut-2-enoxy]-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-diene-4,10-dione?
(1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoxy]-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-7-[(E)-2-methylbut-2-enoxy]-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-diene-4,10-dione has a molecular weight of 688.81 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoxy]-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-7-[(E)-2-methylbut-2-enoxy]-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-diene-4,10-dione is sourced from PubChem (CID 127032719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).