ethanesulfonic acid;(1S,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one

C28H37NO8S — CID 88840847

IUPACethanesulfonic acid;(1S,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one
SMILESCCS(=O)(=O)O.COc1cc2c(cc1OC)[C@@H]1C[C@H](C[C@@H]3CCCCN31)OC(=O)CCc1ccc(O)c-2c1
InChIInChI=1S/C26H31NO5.C2H6O3S/c1-30-24-14-19-20(15-25(24)31-2)22-13-18(12-17-5-3-4-10-27(17)22)32-26(29)9-7-16-6-8-23(28)21(19)11-16;1-2-6(3,4)5/h6,8,11,14-15,17-18,22,28H,3-5,7,9-10,12-13H2,1-2H3;2H2,1H3,(H,3,4,5)/t17-,18-,22-;/m0./s1
InChIKeyPCPMYAFNELXOPW-JIXBSQRZSA-N
MW547.67 g/mol
LogP4.52
Rot. Bonds3

About ethanesulfonic acid;(1S,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one

ethanesulfonic acid;(1S,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one (PubChem CID 88840847) has the molecular formula C28H37NO8S and a molecular weight of 547.67 g/mol. Its IUPAC name is ethanesulfonic acid;(1S,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one.

Molecular Properties

Compound Nameethanesulfonic acid;(1S,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one
PubChem CID88840847
Molecular FormulaC28H37NO8S
Molecular Weight547.67 g/mol
Exact Mass547.22
IUPAC Nameethanesulfonic acid;(1S,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one
SMILESCCS(=O)(=O)O.COc1cc2c(cc1OC)[C@@H]1C[C@H](C[C@@H]3CCCCN31)OC(=O)CCc1ccc(O)c-2c1
InChIInChI=1S/C26H31NO5.C2H6O3S/c1-30-24-14-19-20(15-25(24)31-2)22-13-18(12-17-5-3-4-10-27(17)22)32-26(29)9-7-16-6-8-23(28)21(19)11-16;1-2-6(3,4)5/h6,8,11,14-15,17-18,22,28H,3-5,7,9-10,12-13H2,1-2H3;2H2,1H3,(H,3,4,5)/t17-,18-,22-;/m0./s1
InChIKeyPCPMYAFNELXOPW-JIXBSQRZSA-N
XLogP4.52
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.67
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze ethanesulfonic acid;(1S,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;(1S,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one?
The IUPAC name of ethanesulfonic acid;(1S,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one (CID 88840847) is ethanesulfonic acid;(1S,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one.
What is the SMILES notation for ethanesulfonic acid;(1S,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one?
The canonical SMILES for ethanesulfonic acid;(1S,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one is CCS(=O)(=O)O.COc1cc2c(cc1OC)[C@@H]1C[C@H](C[C@@H]3CCCCN31)OC(=O)CCc1ccc(O)c-2c1.
What is the InChIKey of ethanesulfonic acid;(1S,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one?
The InChIKey is PCPMYAFNELXOPW-JIXBSQRZSA-N. The full InChI is InChI=1S/C26H31NO5.C2H6O3S/c1-30-24-14-19-20(15-25(24)31-2)22-13-18(12-17-5-3-4-10-27(17)22)32-26(29)9-7-16-6-8-23(28)21(19)11-16;1-2-6(3,4)5/h6,8,11,14-15,17-18,22,28H,3-5,7,9-10,12-13H2,1-2H3;2H2,1H3,(H,3,4,5)/t17-,18-,22-;/m0./s1.
What are the key properties of ethanesulfonic acid;(1S,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one?
ethanesulfonic acid;(1S,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one has a molecular weight of 547.67 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;(1S,17S,19S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one is sourced from PubChem (CID 88840847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).