(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(4-methoxy-3-pyridinyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one

C28H33NO7 — CID 91273739

IUPAC(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(4-methoxy-3-pyridinyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
SMILESCOc1ccncc1C1O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C28H33NO7/c1-26-8-6-16(31)10-15(26)4-5-17-19-11-23-28(22(33)14-30,27(19,2)12-20(32)24(17)26)36-25(35-23)18-13-29-9-7-21(18)34-3/h4,6-9,13,17,19-20,23-25,30,32H,5,10-12,14H2,1-3H3/t17-,19-,20-,23+,24+,25?,26-,27-,28+/m0/s1
InChIKeyNELPZLHSPAKWIX-OAPRCMIXSA-N
MW495.57 g/mol
LogP2.69
Rot. Bonds4

About (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(4-methoxy-3-pyridinyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one

(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(4-methoxy-3-pyridinyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one (PubChem CID 91273739) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(4-methoxy-3-pyridinyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one.

Molecular Properties

Compound Name(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(4-methoxy-3-pyridinyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
PubChem CID91273739
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(4-methoxy-3-pyridinyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
SMILESCOc1ccncc1C1O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C28H33NO7/c1-26-8-6-16(31)10-15(26)4-5-17-19-11-23-28(22(33)14-30,27(19,2)12-20(32)24(17)26)36-25(35-23)18-13-29-9-7-21(18)34-3/h4,6-9,13,17,19-20,23-25,30,32H,5,10-12,14H2,1-3H3/t17-,19-,20-,23+,24+,25?,26-,27-,28+/m0/s1
InChIKeyNELPZLHSPAKWIX-OAPRCMIXSA-N
XLogP2.69
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(4-methoxy-3-pyridinyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one with MolForge

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Related Compounds

3-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6-(4-methoxy-3-pyridinyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-3-oxopropanenitrile
CID 59445529
(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
(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,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(2-methoxy-3-pyridinyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 59445516
(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,4R,8S,9S,11S,12S,13R)-6-(2-bromo-4-pyridinyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 59445565
(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,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,4R,6S,8S,9S,11S,12S,13R)-6-[3-[(3-aminophenyl)methoxy]-2-fluoro-6-methoxyphenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 165145135
(8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one
CID 91551269
(2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(5-amino-3-pyridinyl)methyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 155245491
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(4-methoxy-3-pyridinyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one?
The IUPAC name of (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(4-methoxy-3-pyridinyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one (CID 91273739) is (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(4-methoxy-3-pyridinyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one.
What is the SMILES notation for (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(4-methoxy-3-pyridinyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one?
The canonical SMILES for (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(4-methoxy-3-pyridinyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one is COc1ccncc1C1O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1.
What is the InChIKey of (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(4-methoxy-3-pyridinyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one?
The InChIKey is NELPZLHSPAKWIX-OAPRCMIXSA-N. The full InChI is InChI=1S/C28H33NO7/c1-26-8-6-16(31)10-15(26)4-5-17-19-11-23-28(22(33)14-30,27(19,2)12-20(32)24(17)26)36-25(35-23)18-13-29-9-7-21(18)34-3/h4,6-9,13,17,19-20,23-25,30,32H,5,10-12,14H2,1-3H3/t17-,19-,20-,23+,24+,25?,26-,27-,28+/m0/s1.
What are the key properties of (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(4-methoxy-3-pyridinyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one?
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(4-methoxy-3-pyridinyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one has a molecular weight of 495.57 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(4-methoxy-3-pyridinyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one is sourced from PubChem (CID 91273739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).