[(1S,8R,9R,12R,13R,16R)-9,10-diacetyloxy-8-(1-acetyloxyethyl)-16-[(Z)-2-(2-ethylsulfanylphenyl)prop-1-enyl]-16-hydroxy-1,12,15-trimethyl-6-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,14-dien-13-yl] acetate

C42H56O10S — CID 42621872

About [(1S,8R,9R,12R,13R,16R)-9,10-diacetyloxy-8-(1-acetyloxyethyl)-16-[(Z)-2-(2-ethylsulfanylphenyl)prop-1-enyl]-16-hydroxy-1,12,15-trimethyl-6-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,14-dien-13-yl] acetate

[(1S,8R,9R,12R,13R,16R)-9,10-diacetyloxy-8-(1-acetyloxyethyl)-16-[(Z)-2-(2-ethylsulfanylphenyl)prop-1-enyl]-16-hydroxy-1,12,15-trimethyl-6-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,14-dien-13-yl] acetate (PubChem CID 42621872) has the molecular formula C42H56O10S and a molecular weight of 752.97 g/mol. Its IUPAC name is [(1S,8R,9R,12R,13R,16R)-9,10-diacetyloxy-8-(1-acetyloxyethyl)-16-[(Z)-2-(2-ethylsulfanylphenyl)prop-1-enyl]-16-hydroxy-1,12,15-trimethyl-6-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,14-dien-13-yl] acetate.

Molecular Properties

• Compound Name: [(1S,8R,9R,12R,13R,16R)-9,10-diacetyloxy-8-(1-acetyloxyethyl)-16-[(Z)-2-(2-ethylsulfanylphenyl)prop-1-enyl]-16-hydroxy-1,12,15-trimethyl-6-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,14-dien-13-yl] acetate
• PubChem CID: 42621872
• Molecular Formula: C42H56O10S
• Molecular Weight: 752.97 g/mol
• Exact Mass: 752.36
• IUPAC Name: [(1S,8R,9R,12R,13R,16R)-9,10-diacetyloxy-8-(1-acetyloxyethyl)-16-[(Z)-2-(2-ethylsulfanylphenyl)prop-1-enyl]-16-hydroxy-1,12,15-trimethyl-6-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,14-dien-13-yl] acetate
• SMILES: CCSc1ccccc1/C(C)=C\[C@]1(O)C(C)=C[C@@H](OC(C)=O)[C@]2(C)C3C(OC(C)=O)[C@H](OC(C)=O)[C@@]4(C(C)OC(C)=O)COCC=CC4[C@]3(C)CCC21
• InChI: InChI=1S/C42H56O10S/c1-11-53-32-16-13-12-15-31(32)24(2)22-42(47)25(3)21-35(50-28(6)44)40(10)34(42)18-19-39(9)33-17-14-20-48-23-41(33,26(4)49-27(5)43)38(52-30(8)46)36(37(39)40)51-29(7)45/h12-17,21-22,26,33-38,47H,11,18-20,23H2,1-10H3/b24-22-/t26?,33?,34?,35-,36?,37?,38+,39+,40-,41-,42+/m1/s1
• InChIKey: WQZVFWHARBAYGY-NSWGCLOGSA-N
• XLogP: 6.88
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.97
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,8R,9R,12R,13R,16R)-9,10-diacetyloxy-8-(1-acetyloxyethyl)-16-[(Z)-2-(2-ethylsulfanylphenyl)prop-1-enyl]-16-hydroxy-1,12,15-trimethyl-6-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,14-dien-13-yl] acetate?

The IUPAC name of [(1S,8R,9R,12R,13R,16R)-9,10-diacetyloxy-8-(1-acetyloxyethyl)-16-[(Z)-2-(2-ethylsulfanylphenyl)prop-1-enyl]-16-hydroxy-1,12,15-trimethyl-6-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,14-dien-13-yl] acetate (CID 42621872) is [(1S,8R,9R,12R,13R,16R)-9,10-diacetyloxy-8-(1-acetyloxyethyl)-16-[(Z)-2-(2-ethylsulfanylphenyl)prop-1-enyl]-16-hydroxy-1,12,15-trimethyl-6-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,14-dien-13-yl] acetate.

What is the SMILES notation for [(1S,8R,9R,12R,13R,16R)-9,10-diacetyloxy-8-(1-acetyloxyethyl)-16-[(Z)-2-(2-ethylsulfanylphenyl)prop-1-enyl]-16-hydroxy-1,12,15-trimethyl-6-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,14-dien-13-yl] acetate?

The canonical SMILES for [(1S,8R,9R,12R,13R,16R)-9,10-diacetyloxy-8-(1-acetyloxyethyl)-16-[(Z)-2-(2-ethylsulfanylphenyl)prop-1-enyl]-16-hydroxy-1,12,15-trimethyl-6-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,14-dien-13-yl] acetate is CCSc1ccccc1/C(C)=C\[C@]1(O)C(C)=C[C@@H](OC(C)=O)[C@]2(C)C3C(OC(C)=O)[C@H](OC(C)=O)[C@@]4(C(C)OC(C)=O)COCC=CC4[C@]3(C)CCC21.

What is the InChIKey of [(1S,8R,9R,12R,13R,16R)-9,10-diacetyloxy-8-(1-acetyloxyethyl)-16-[(Z)-2-(2-ethylsulfanylphenyl)prop-1-enyl]-16-hydroxy-1,12,15-trimethyl-6-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,14-dien-13-yl] acetate?

The InChIKey is WQZVFWHARBAYGY-NSWGCLOGSA-N. The full InChI is InChI=1S/C42H56O10S/c1-11-53-32-16-13-12-15-31(32)24(2)22-42(47)25(3)21-35(50-28(6)44)40(10)34(42)18-19-39(9)33-17-14-20-48-23-41(33,26(4)49-27(5)43)38(52-30(8)46)36(37(39)40)51-29(7)45/h12-17,21-22,26,33-38,47H,11,18-20,23H2,1-10H3/b24-22-/t26?,33?,34?,35-,36?,37?,38+,39+,40-,41-,42+/m1/s1.

What are the key properties of [(1S,8R,9R,12R,13R,16R)-9,10-diacetyloxy-8-(1-acetyloxyethyl)-16-[(Z)-2-(2-ethylsulfanylphenyl)prop-1-enyl]-16-hydroxy-1,12,15-trimethyl-6-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,14-dien-13-yl] acetate?

[(1S,8R,9R,12R,13R,16R)-9,10-diacetyloxy-8-(1-acetyloxyethyl)-16-[(Z)-2-(2-ethylsulfanylphenyl)prop-1-enyl]-16-hydroxy-1,12,15-trimethyl-6-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,14-dien-13-yl] acetate has a molecular weight of 752.97 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,8R,9R,12R,13R,16R)-9,10-diacetyloxy-8-(1-acetyloxyethyl)-16-[(Z)-2-(2-ethylsulfanylphenyl)prop-1-enyl]-16-hydroxy-1,12,15-trimethyl-6-oxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,14-dien-13-yl] acetate is sourced from PubChem (CID 42621872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).