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

C29H32N2O6 — CID 59445529

IUPAC3-[(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
SMILESCOc1ccncc1C1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CC#N)O1
InChIInChI=1S/C29H32N2O6/c1-27-9-6-17(32)12-16(27)4-5-18-20-13-24-29(23(34)7-10-30,28(20,2)14-21(33)25(18)27)37-26(36-24)19-15-31-11-8-22(19)35-3/h6,8-9,11-12,15,18,20-21,24-26,33H,4-5,7,13-14H2,1-3H3/t18-,20-,21-,24+,25+,26?,27-,28-,29+/m0/s1
InChIKeyCRCCHFRZZYJFBE-GZRBWURUSA-N
MW504.58 g/mol
LogP3.61
Rot. Bonds4

About 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

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 (PubChem CID 59445529) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID59445529
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Name3-[(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
SMILESCOc1ccncc1C1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CC#N)O1
InChIInChI=1S/C29H32N2O6/c1-27-9-6-17(32)12-16(27)4-5-18-20-13-24-29(23(34)7-10-30,28(20,2)14-21(33)25(18)27)37-26(36-24)19-15-31-11-8-22(19)35-3/h6,8-9,11-12,15,18,20-21,24-26,33H,4-5,7,13-14H2,1-3H3/t18-,20-,21-,24+,25+,26?,27-,28-,29+/m0/s1
InChIKeyCRCCHFRZZYJFBE-GZRBWURUSA-N
XLogP3.61
TPSA118.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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
(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,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,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
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[(2-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 165384955
(1S,2S,4R,8S,9S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-quinolin-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 143377702
(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[3-[2-(3-aminophenyl)ethynyl]-2-fluorophenyl]-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 165384832
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 99565997
(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 99565998
(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
4-[[3-fluoro-4-[(1S,4R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]benzoic acid
CID 167194198

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccncc1C1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CC#N)O1.
What is the InChIKey of 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?
The InChIKey is CRCCHFRZZYJFBE-GZRBWURUSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-27-9-6-17(32)12-16(27)4-5-18-20-13-24-29(23(34)7-10-30,28(20,2)14-21(33)25(18)27)37-26(36-24)19-15-31-11-8-22(19)35-3/h6,8-9,11-12,15,18,20-21,24-26,33H,4-5,7,13-14H2,1-3H3/t18-,20-,21-,24+,25+,26?,27-,28-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 504.58 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59445529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).