[2-[(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] methanesulfonate

C28H35NO8S — CID 123674391

IUPAC[2-[(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] methanesulfonate
SMILESC[C@]12C=CC(=O)CC1=CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1CN(Cc3ccoc3)O[C@]12C(=O)COS(C)(=O)=O
InChIInChI=1S/C28H35NO8S/c1-26-8-6-20(30)10-18(26)4-5-21-22-11-19-14-29(13-17-7-9-35-15-17)37-28(19,24(32)16-36-38(3,33)34)27(22,2)12-23(31)25(21)26/h4,6-9,15,19,21-23,25,31H,5,10-14,16H2,1-3H3/t19-,21-,22-,23-,25+,26-,27-,28-/m0/s1
InChIKeyYPXUTLOTJGQEBQ-IPBGIELMSA-N
MW545.65 g/mol
LogP2.82
Rot. Bonds6

About [2-[(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] methanesulfonate

[2-[(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] methanesulfonate (PubChem CID 123674391) has the molecular formula C28H35NO8S and a molecular weight of 545.65 g/mol. Its IUPAC name is [2-[(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] methanesulfonate.

Molecular Properties

Compound Name[2-[(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] methanesulfonate
PubChem CID123674391
Molecular FormulaC28H35NO8S
Molecular Weight545.65 g/mol
Exact Mass545.21
IUPAC Name[2-[(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] methanesulfonate
SMILESC[C@]12C=CC(=O)CC1=CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1CN(Cc3ccoc3)O[C@]12C(=O)COS(C)(=O)=O
InChIInChI=1S/C28H35NO8S/c1-26-8-6-20(30)10-18(26)4-5-21-22-11-19-14-29(13-17-7-9-35-15-17)37-28(19,24(32)16-36-38(3,33)34)27(22,2)12-23(31)25(21)26/h4,6-9,15,19,21-23,25,31H,5,10-14,16H2,1-3H3/t19-,21-,22-,23-,25+,26-,27-,28-/m0/s1
InChIKeyYPXUTLOTJGQEBQ-IPBGIELMSA-N
XLogP2.82
TPSA123.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.65
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] methanesulfonate with MolForge

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Related Compounds

(1S,2S,4S,8R,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(pyridin-3-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 123230818
(1S,2S,4S,8R,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(1H-imidazol-5-ylmethyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 123255628
(1S,2S,4S,8R,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 123894840
(1S,2S,4S,8R,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(thiophene-3-carbonyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 123413173
(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-6-(furan-3-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 123512445
(1S,2S,4S,8R,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(pyridin-3-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 51000983
(4R,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,18-trien-16-one
CID 91263655
(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-2-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 51001065
[2-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-cyclohexyl-6-deuterio-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] 2-methylpropanoate
CID 91371683
(1S,2S,4R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 91293638
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-deuterio-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 91449489
(9S,10R,11S,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one
CID 90783192

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] methanesulfonate?
The IUPAC name of [2-[(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] methanesulfonate (CID 123674391) is [2-[(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] methanesulfonate.
What is the SMILES notation for [2-[(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] methanesulfonate?
The canonical SMILES for [2-[(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] methanesulfonate is C[C@]12C=CC(=O)CC1=CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1CN(Cc3ccoc3)O[C@]12C(=O)COS(C)(=O)=O.
What is the InChIKey of [2-[(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] methanesulfonate?
The InChIKey is YPXUTLOTJGQEBQ-IPBGIELMSA-N. The full InChI is InChI=1S/C28H35NO8S/c1-26-8-6-20(30)10-18(26)4-5-21-22-11-19-14-29(13-17-7-9-35-15-17)37-28(19,24(32)16-36-38(3,33)34)27(22,2)12-23(31)25(21)26/h4,6-9,15,19,21-23,25,31H,5,10-14,16H2,1-3H3/t19-,21-,22-,23-,25+,26-,27-,28-/m0/s1.
What are the key properties of [2-[(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] methanesulfonate?
[2-[(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] methanesulfonate has a molecular weight of 545.65 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] methanesulfonate is sourced from PubChem (CID 123674391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).