tert-butyl 2-[(2S,9S,12R,13R,15S)-15-ethylsulfanylcarbonyl-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate

C32H40O9S — CID 11330873

IUPACtert-butyl 2-[(2S,9S,12R,13R,15S)-15-ethylsulfanylcarbonyl-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate
SMILESC/C=C/CCCCC[C@H]1C=C2C34OC(=O)[C@]2(CC(=O)OC(C)(C)C)CC2=C(C(=O)OC2=O)[C@@H]3[C@@H]1C[C@@H](C(=O)SCC)O4
InChIInChI=1S/C32H40O9S/c1-6-8-9-10-11-12-13-18-14-22-31(17-23(33)40-30(3,4)5)16-20-24(27(35)38-26(20)34)25-19(18)15-21(28(36)42-7-2)39-32(22,25)41-29(31)37/h6,8,14,18-19,21,25H,7,9-13,15-17H2,1-5H3/b8-6+/t18-,19+,21-,25-,31-,32?/m0/s1
InChIKeyMTWVHGPQSDQQFA-QPTIBNODSA-N
MW600.73 g/mol
LogP5.13
Rot. Bonds10

About tert-butyl 2-[(2S,9S,12R,13R,15S)-15-ethylsulfanylcarbonyl-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate

tert-butyl 2-[(2S,9S,12R,13R,15S)-15-ethylsulfanylcarbonyl-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate (PubChem CID 11330873) has the molecular formula C32H40O9S and a molecular weight of 600.73 g/mol. Its IUPAC name is tert-butyl 2-[(2S,9S,12R,13R,15S)-15-ethylsulfanylcarbonyl-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,9S,12R,13R,15S)-15-ethylsulfanylcarbonyl-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate
PubChem CID11330873
Molecular FormulaC32H40O9S
Molecular Weight600.73 g/mol
Exact Mass600.24
IUPAC Nametert-butyl 2-[(2S,9S,12R,13R,15S)-15-ethylsulfanylcarbonyl-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate
SMILESC/C=C/CCCCC[C@H]1C=C2C34OC(=O)[C@]2(CC(=O)OC(C)(C)C)CC2=C(C(=O)OC2=O)[C@@H]3[C@@H]1C[C@@H](C(=O)SCC)O4
InChIInChI=1S/C32H40O9S/c1-6-8-9-10-11-12-13-18-14-22-31(17-23(33)40-30(3,4)5)16-20-24(27(35)38-26(20)34)25-19(18)15-21(28(36)42-7-2)39-32(22,25)41-29(31)37/h6,8,14,18-19,21,25H,7,9-13,15-17H2,1-5H3/b8-6+/t18-,19+,21-,25-,31-,32?/m0/s1
InChIKeyMTWVHGPQSDQQFA-QPTIBNODSA-N
XLogP5.13
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(2S,9S,12R,13R,15S)-15-ethylsulfanylcarbonyl-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,9S,12R,13R,15S)-15-ethylsulfanylcarbonyl-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,9S,12R,13R,15S)-15-ethylsulfanylcarbonyl-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate (CID 11330873) is tert-butyl 2-[(2S,9S,12R,13R,15S)-15-ethylsulfanylcarbonyl-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S,9S,12R,13R,15S)-15-ethylsulfanylcarbonyl-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,9S,12R,13R,15S)-15-ethylsulfanylcarbonyl-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate is C/C=C/CCCCC[C@H]1C=C2C34OC(=O)[C@]2(CC(=O)OC(C)(C)C)CC2=C(C(=O)OC2=O)[C@@H]3[C@@H]1C[C@@H](C(=O)SCC)O4.
What is the InChIKey of tert-butyl 2-[(2S,9S,12R,13R,15S)-15-ethylsulfanylcarbonyl-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate?
The InChIKey is MTWVHGPQSDQQFA-QPTIBNODSA-N. The full InChI is InChI=1S/C32H40O9S/c1-6-8-9-10-11-12-13-18-14-22-31(17-23(33)40-30(3,4)5)16-20-24(27(35)38-26(20)34)25-19(18)15-21(28(36)42-7-2)39-32(22,25)41-29(31)37/h6,8,14,18-19,21,25H,7,9-13,15-17H2,1-5H3/b8-6+/t18-,19+,21-,25-,31-,32?/m0/s1.
What are the key properties of tert-butyl 2-[(2S,9S,12R,13R,15S)-15-ethylsulfanylcarbonyl-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate?
tert-butyl 2-[(2S,9S,12R,13R,15S)-15-ethylsulfanylcarbonyl-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate has a molecular weight of 600.73 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,9S,12R,13R,15S)-15-ethylsulfanylcarbonyl-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate is sourced from PubChem (CID 11330873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).