(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

C34H38N2O6 — CID 155245491

IUPAC(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
SMILESC[C@]12C=CC(=O)C=C1CCC1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4cncc(N)c4)cc3)O[C@]12C(=O)CO
InChIInChI=1S/C34H38N2O6/c1-32-10-9-24(38)13-22(32)7-8-25-26-14-29-34(28(40)18-37,33(26,2)15-27(39)30(25)32)42-31(41-29)21-5-3-19(4-6-21)11-20-12-23(35)17-36-16-20/h3-6,9-10,12-13,16-17,25-27,29-31,37,39H,7-8,11,14-15,18,35H2,1-2H3/t25?,26-,27-,29+,30+,31+,32-,33-,34+/m0/s1
InChIKeyXMKYCEVWHLMQIY-YSOXKOJBSA-N
MW570.69 g/mol
LogP3.86
Rot. Bonds5

About (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

(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 (PubChem CID 155245491) has the molecular formula C34H38N2O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155245491
Molecular FormulaC34H38N2O6
Molecular Weight570.69 g/mol
Exact Mass570.27
IUPAC Name(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
SMILESC[C@]12C=CC(=O)C=C1CCC1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4cncc(N)c4)cc3)O[C@]12C(=O)CO
InChIInChI=1S/C34H38N2O6/c1-32-10-9-24(38)13-22(32)7-8-25-26-14-29-34(28(40)18-37,33(26,2)15-27(39)30(25)32)42-31(41-29)21-5-3-19(4-6-21)11-20-12-23(35)17-36-16-20/h3-6,9-10,12-13,16-17,25-27,29-31,37,39H,7-8,11,14-15,18,35H2,1-2H3/t25?,26-,27-,29+,30+,31+,32-,33-,34+/m0/s1
InChIKeyXMKYCEVWHLMQIY-YSOXKOJBSA-N
XLogP3.86
TPSA131.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)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 164574266
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[5-amino-2-(hydroxymethyl)phenyl]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 174274002
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 174273972
(1S,4R,6R,8S,9S,11S,13R)-6-[6-[(4-aminophenyl)methylamino]-3-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 139443319
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-chloro-4-(hydroxymethyl)phenyl]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 174274264
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[4-amino-3-(propan-2-yloxymethyl)phenyl]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 176584286
(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-[4-[2-(3-aminophenyl)acetyl]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 160834978
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[(3-aminophenyl)sulfanylmethyl]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 134491864
(1S,2S,4R,8S,9S,11S,12S,13R)-6-[4-[2-(3-aminophenyl)acetyl]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 167576520
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-amino-4-(propan-2-yloxymethyl)phenyl]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 176584248
(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-[(4-aminophenyl)methyl]-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 165172402

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C=CC(=O)C=C1CCC1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4cncc(N)c4)cc3)O[C@]12C(=O)CO.
What is the InChIKey of (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?
The InChIKey is XMKYCEVWHLMQIY-YSOXKOJBSA-N. The full InChI is InChI=1S/C34H38N2O6/c1-32-10-9-24(38)13-22(32)7-8-25-26-14-29-34(28(40)18-37,33(26,2)15-27(39)30(25)32)42-31(41-29)21-5-3-19(4-6-21)11-20-12-23(35)17-36-16-20/h3-6,9-10,12-13,16-17,25-27,29-31,37,39H,7-8,11,14-15,18,35H2,1-2H3/t25?,26-,27-,29+,30+,31+,32-,33-,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 570.69 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155245491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).