(1S,2R,4S,8R,9S,11S,12S,13S,19S)-2-ethenyl-11-hydroxy-8-(2-hydroxyacetyl)-9,12,13,19-tetramethyl-6-(1-propan-2-ylsulfanylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C32H47NO5S — CID 129233196

About (1S,2R,4S,8R,9S,11S,12S,13S,19S)-2-ethenyl-11-hydroxy-8-(2-hydroxyacetyl)-9,12,13,19-tetramethyl-6-(1-propan-2-ylsulfanylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2R,4S,8R,9S,11S,12S,13S,19S)-2-ethenyl-11-hydroxy-8-(2-hydroxyacetyl)-9,12,13,19-tetramethyl-6-(1-propan-2-ylsulfanylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 129233196) has the molecular formula C32H47NO5S and a molecular weight of 557.80 g/mol. Its IUPAC name is (1S,2R,4S,8R,9S,11S,12S,13S,19S)-2-ethenyl-11-hydroxy-8-(2-hydroxyacetyl)-9,12,13,19-tetramethyl-6-(1-propan-2-ylsulfanylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: (1S,2R,4S,8R,9S,11S,12S,13S,19S)-2-ethenyl-11-hydroxy-8-(2-hydroxyacetyl)-9,12,13,19-tetramethyl-6-(1-propan-2-ylsulfanylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 129233196
• Molecular Formula: C32H47NO5S
• Molecular Weight: 557.80 g/mol
• Exact Mass: 557.32
• IUPAC Name: (1S,2R,4S,8R,9S,11S,12S,13S,19S)-2-ethenyl-11-hydroxy-8-(2-hydroxyacetyl)-9,12,13,19-tetramethyl-6-(1-propan-2-ylsulfanylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: C=C[C@@]12C[C@H]3CN(C(CC)SC(C)C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(C)[C@H]2C[C@H](C)C2=CC(=O)C=C[C@@]21C
• InChI: InChI=1S/C32H47NO5S/c1-9-27(39-19(3)4)33-17-21-15-31(10-2)24-13-20(5)23-14-22(35)11-12-28(23,6)30(24,8)25(36)16-29(31,7)32(21,38-33)26(37)18-34/h10-12,14,19-21,24-25,27,34,36H,2,9,13,15-18H2,1,3-8H3/t20-,21-,24+,25-,27?,28-,29-,30+,31-,32-/m0/s1
• InChIKey: YKYOBONHVXVYMB-SLJAIQMMSA-N
• XLogP: 5.11
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.80
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,8R,9S,11S,12S,13S,19S)-2-ethenyl-11-hydroxy-8-(2-hydroxyacetyl)-9,12,13,19-tetramethyl-6-(1-propan-2-ylsulfanylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of (1S,2R,4S,8R,9S,11S,12S,13S,19S)-2-ethenyl-11-hydroxy-8-(2-hydroxyacetyl)-9,12,13,19-tetramethyl-6-(1-propan-2-ylsulfanylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 129233196) is (1S,2R,4S,8R,9S,11S,12S,13S,19S)-2-ethenyl-11-hydroxy-8-(2-hydroxyacetyl)-9,12,13,19-tetramethyl-6-(1-propan-2-ylsulfanylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

What is the SMILES notation for (1S,2R,4S,8R,9S,11S,12S,13S,19S)-2-ethenyl-11-hydroxy-8-(2-hydroxyacetyl)-9,12,13,19-tetramethyl-6-(1-propan-2-ylsulfanylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for (1S,2R,4S,8R,9S,11S,12S,13S,19S)-2-ethenyl-11-hydroxy-8-(2-hydroxyacetyl)-9,12,13,19-tetramethyl-6-(1-propan-2-ylsulfanylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is C=C[C@@]12C[C@H]3CN(C(CC)SC(C)C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(C)[C@H]2C[C@H](C)C2=CC(=O)C=C[C@@]21C.

What is the InChIKey of (1S,2R,4S,8R,9S,11S,12S,13S,19S)-2-ethenyl-11-hydroxy-8-(2-hydroxyacetyl)-9,12,13,19-tetramethyl-6-(1-propan-2-ylsulfanylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is YKYOBONHVXVYMB-SLJAIQMMSA-N. The full InChI is InChI=1S/C32H47NO5S/c1-9-27(39-19(3)4)33-17-21-15-31(10-2)24-13-20(5)23-14-22(35)11-12-28(23,6)30(24,8)25(36)16-29(31,7)32(21,38-33)26(37)18-34/h10-12,14,19-21,24-25,27,34,36H,2,9,13,15-18H2,1,3-8H3/t20-,21-,24+,25-,27?,28-,29-,30+,31-,32-/m0/s1.

What are the key properties of (1S,2R,4S,8R,9S,11S,12S,13S,19S)-2-ethenyl-11-hydroxy-8-(2-hydroxyacetyl)-9,12,13,19-tetramethyl-6-(1-propan-2-ylsulfanylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(1S,2R,4S,8R,9S,11S,12S,13S,19S)-2-ethenyl-11-hydroxy-8-(2-hydroxyacetyl)-9,12,13,19-tetramethyl-6-(1-propan-2-ylsulfanylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 557.80 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4S,8R,9S,11S,12S,13S,19S)-2-ethenyl-11-hydroxy-8-(2-hydroxyacetyl)-9,12,13,19-tetramethyl-6-(1-propan-2-ylsulfanylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 129233196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).