[(2S,5S,6S,9S,10S)-5-(cyclopropanecarbonyloxy)-18-hydroxy-9-(imidazole-1-carbothioyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate

C37H41N3O9S — CID 158995783

About [(2S,5S,6S,9S,10S)-5-(cyclopropanecarbonyloxy)-18-hydroxy-9-(imidazole-1-carbothioyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate

[(2S,5S,6S,9S,10S)-5-(cyclopropanecarbonyloxy)-18-hydroxy-9-(imidazole-1-carbothioyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate (PubChem CID 158995783) has the molecular formula C37H41N3O9S and a molecular weight of 703.81 g/mol. Its IUPAC name is [(2S,5S,6S,9S,10S)-5-(cyclopropanecarbonyloxy)-18-hydroxy-9-(imidazole-1-carbothioyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate.

Molecular Properties

• Compound Name: [(2S,5S,6S,9S,10S)-5-(cyclopropanecarbonyloxy)-18-hydroxy-9-(imidazole-1-carbothioyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate
• PubChem CID: 158995783
• Molecular Formula: C37H41N3O9S
• Molecular Weight: 703.81 g/mol
• Exact Mass: 703.26
• IUPAC Name: [(2S,5S,6S,9S,10S)-5-(cyclopropanecarbonyloxy)-18-hydroxy-9-(imidazole-1-carbothioyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate
• SMILES: C[C@]12CC[C@H](OC(=O)C3CC3)[C@](C)(COC(=O)C3CC3)C1C[C@H](OC(=S)n1ccnc1)[C@@]1(C)Oc3cc(-c4cccnc4)oc(=O)c3C(O)C21
• InChI: InChI=1S/C37H41N3O9S/c1-35-11-10-26(47-32(43)21-8-9-21)36(2,18-45-31(42)20-6-7-20)25(35)16-27(48-34(50)40-14-13-39-19-40)37(3)30(35)29(41)28-24(49-37)15-23(46-33(28)44)22-5-4-12-38-17-22/h4-5,12-15,17,19-21,25-27,29-30,41H,6-11,16,18H2,1-3H3/t25?,26-,27-,29?,30?,35-,36+,37+/m0/s1
• InChIKey: AGAXWAZLXSKTFN-YZBIJYAASA-N
• XLogP: 5.02
• TPSA: 152.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.81
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S,9S,10S)-5-(cyclopropanecarbonyloxy)-18-hydroxy-9-(imidazole-1-carbothioyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate?

The IUPAC name of [(2S,5S,6S,9S,10S)-5-(cyclopropanecarbonyloxy)-18-hydroxy-9-(imidazole-1-carbothioyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate (CID 158995783) is [(2S,5S,6S,9S,10S)-5-(cyclopropanecarbonyloxy)-18-hydroxy-9-(imidazole-1-carbothioyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate.

What is the SMILES notation for [(2S,5S,6S,9S,10S)-5-(cyclopropanecarbonyloxy)-18-hydroxy-9-(imidazole-1-carbothioyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate?

The canonical SMILES for [(2S,5S,6S,9S,10S)-5-(cyclopropanecarbonyloxy)-18-hydroxy-9-(imidazole-1-carbothioyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate is C[C@]12CC[C@H](OC(=O)C3CC3)[C@](C)(COC(=O)C3CC3)C1C[C@H](OC(=S)n1ccnc1)[C@@]1(C)Oc3cc(-c4cccnc4)oc(=O)c3C(O)C21.

What is the InChIKey of [(2S,5S,6S,9S,10S)-5-(cyclopropanecarbonyloxy)-18-hydroxy-9-(imidazole-1-carbothioyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate?

The InChIKey is AGAXWAZLXSKTFN-YZBIJYAASA-N. The full InChI is InChI=1S/C37H41N3O9S/c1-35-11-10-26(47-32(43)21-8-9-21)36(2,18-45-31(42)20-6-7-20)25(35)16-27(48-34(50)40-14-13-39-19-40)37(3)30(35)29(41)28-24(49-37)15-23(46-33(28)44)22-5-4-12-38-17-22/h4-5,12-15,17,19-21,25-27,29-30,41H,6-11,16,18H2,1-3H3/t25?,26-,27-,29?,30?,35-,36+,37+/m0/s1.

What are the key properties of [(2S,5S,6S,9S,10S)-5-(cyclopropanecarbonyloxy)-18-hydroxy-9-(imidazole-1-carbothioyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate?

[(2S,5S,6S,9S,10S)-5-(cyclopropanecarbonyloxy)-18-hydroxy-9-(imidazole-1-carbothioyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate has a molecular weight of 703.81 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S,6S,9S,10S)-5-(cyclopropanecarbonyloxy)-18-hydroxy-9-(imidazole-1-carbothioyloxy)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl cyclopropanecarboxylate is sourced from PubChem (CID 158995783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).