(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

C27H33NO6 — CID 51001065

IUPAC(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
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1CN(Cc3ccco3)O[C@]12C(=O)CO
InChIInChI=1S/C27H33NO6/c1-25-8-7-18(30)10-16(25)5-6-20-21-11-17-13-28(14-19-4-3-9-33-19)34-27(17,23(32)15-29)26(21,2)12-22(31)24(20)25/h3-4,7-10,17,20-22,24,29,31H,5-6,11-15H2,1-2H3/t17-,20-,21-,22-,24+,25-,26-,27-/m0/s1
InChIKeyRHBDOEOMCXFZGJ-GWMPESABSA-N
MW467.56 g/mol
LogP2.83
Rot. Bonds4

About (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

(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 (PubChem CID 51001065) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51001065
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Name(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
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1CN(Cc3ccco3)O[C@]12C(=O)CO
InChIInChI=1S/C27H33NO6/c1-25-8-7-18(30)10-16(25)5-6-20-21-11-17-13-28(14-19-4-3-9-33-19)34-27(17,23(32)15-29)26(21,2)12-22(31)24(20)25/h3-4,7-10,17,20-22,24,29,31H,5-6,11-15H2,1-2H3/t17-,20-,21-,22-,24+,25-,26-,27-/m0/s1
InChIKeyRHBDOEOMCXFZGJ-GWMPESABSA-N
XLogP2.83
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
11-hydroxy-8-(2-hydroxyacetyl)-N,9,13-trimethyl-16-oxo-N-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxamide
CID 76719189
(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
(1R,2S,4R,8S,9S,11S,12R,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 26604448
(1S,2S,4S,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 12882258
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
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 165172400
(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
(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
(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
[2-[(4S,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[methyl(phenyl)carbamoyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 118913577

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1CN(Cc3ccco3)O[C@]12C(=O)CO.
What is the InChIKey of (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?
The InChIKey is RHBDOEOMCXFZGJ-GWMPESABSA-N. The full InChI is InChI=1S/C27H33NO6/c1-25-8-7-18(30)10-16(25)5-6-20-21-11-17-13-28(14-19-4-3-9-33-19)34-27(17,23(32)15-29)26(21,2)12-22(31)24(20)25/h3-4,7-10,17,20-22,24,29,31H,5-6,11-15H2,1-2H3/t17-,20-,21-,22-,24+,25-,26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 467.56 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51001065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).