6-(furan-2-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azatetracyclo[10.8.0.04,8.013,18]icosa-14,17-dien-16-one

C27H35NO6 — CID 123644064

IUPAC6-(furan-2-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azatetracyclo[10.8.0.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC1CC(O)C2C(CCC3=CC(=O)C=CC32C)CCC2CN(Cc3ccco3)OC12C(=O)CO
InChIInChI=1S/C27H35NO6/c1-17-12-23(31)25-18(5-7-19-13-21(30)9-10-26(19,25)2)6-8-20-14-28(15-22-4-3-11-33-22)34-27(17,20)24(32)16-29/h3-4,9-11,13,17-18,20,23,25,29,31H,5-8,12,14-16H2,1-2H3
InChIKeyHYJAKGCSHFBSFX-UHFFFAOYSA-N
MW469.58 g/mol
LogP3.22
Rot. Bonds4

About 6-(furan-2-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azatetracyclo[10.8.0.04,8.013,18]icosa-14,17-dien-16-one

6-(furan-2-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azatetracyclo[10.8.0.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 123644064) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol. Its IUPAC name is 6-(furan-2-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azatetracyclo[10.8.0.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name6-(furan-2-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azatetracyclo[10.8.0.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID123644064
Molecular FormulaC27H35NO6
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC Name6-(furan-2-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azatetracyclo[10.8.0.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC1CC(O)C2C(CCC3=CC(=O)C=CC32C)CCC2CN(Cc3ccco3)OC12C(=O)CO
InChIInChI=1S/C27H35NO6/c1-17-12-23(31)25-18(5-7-19-13-21(30)9-10-26(19,25)2)6-8-20-14-28(15-22-4-3-11-33-22)34-27(17,20)24(32)16-29/h3-4,9-11,13,17-18,20,23,25,29,31H,5-8,12,14-16H2,1-2H3
InChIKeyHYJAKGCSHFBSFX-UHFFFAOYSA-N
XLogP3.22
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(furan-2-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azatetracyclo[10.8.0.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Related Compounds

(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
(4S,8R,9S,11S,13R)-6-(furan-2-carbonyl)-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 118913591
(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
(1R,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 51892886
(16R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139457738
(8S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 142289579
17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 78122693
(8S,9S,10R,13S,14S,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22883497
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(2-phenylethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 11785187
11-hydroxy-8-(2-hydroxyacetyl)-9,12,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 123330215
(8S,9S,10R,13S,14S,16S,17R)-16-(fluoromethyl)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 18657711
11-hydroxy-17-(2-hydroxyacetyl)-10,13,17-trimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 123526415

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azatetracyclo[10.8.0.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of 6-(furan-2-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azatetracyclo[10.8.0.04,8.013,18]icosa-14,17-dien-16-one (CID 123644064) is 6-(furan-2-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azatetracyclo[10.8.0.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for 6-(furan-2-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azatetracyclo[10.8.0.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for 6-(furan-2-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azatetracyclo[10.8.0.04,8.013,18]icosa-14,17-dien-16-one is CC1CC(O)C2C(CCC3=CC(=O)C=CC32C)CCC2CN(Cc3ccco3)OC12C(=O)CO.
What is the InChIKey of 6-(furan-2-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azatetracyclo[10.8.0.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is HYJAKGCSHFBSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO6/c1-17-12-23(31)25-18(5-7-19-13-21(30)9-10-26(19,25)2)6-8-20-14-28(15-22-4-3-11-33-22)34-27(17,20)24(32)16-29/h3-4,9-11,13,17-18,20,23,25,29,31H,5-8,12,14-16H2,1-2H3.
What are the key properties of 6-(furan-2-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azatetracyclo[10.8.0.04,8.013,18]icosa-14,17-dien-16-one?
6-(furan-2-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azatetracyclo[10.8.0.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 469.58 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azatetracyclo[10.8.0.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 123644064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).