(1S,2R,4S,8S,9S,11S,12R,13R,19S)-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one

C23H29NO6 — CID 124519410

IUPAC(1S,2R,4S,8S,9S,11S,12R,13R,19S)-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one
SMILESCC1=N[C@]2(C(=O)CO)[C@H](C[C@@H]3[C@@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)O1
InChIInChI=1S/C23H29NO6/c1-11-24-23(18(29)10-25)19(30-11)8-14-13-7-16(27)15-6-12(26)4-5-21(15,2)20(13)17(28)9-22(14,23)3/h4-6,13-14,16-17,19-20,25,27-28H,7-10H2,1-3H3/t13-,14+,16-,17-,19-,20-,21-,22-,23+/m0/s1
InChIKeyGUUSJROCWMOQNZ-OSGYTCGBSA-N
MW415.49 g/mol
LogP0.96
Rot. Bonds2

About (1S,2R,4S,8S,9S,11S,12R,13R,19S)-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one

(1S,2R,4S,8S,9S,11S,12R,13R,19S)-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one (PubChem CID 124519410) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is (1S,2R,4S,8S,9S,11S,12R,13R,19S)-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one.

Molecular Properties

Compound Name(1S,2R,4S,8S,9S,11S,12R,13R,19S)-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one
PubChem CID124519410
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name(1S,2R,4S,8S,9S,11S,12R,13R,19S)-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one
SMILESCC1=N[C@]2(C(=O)CO)[C@H](C[C@@H]3[C@@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)O1
InChIInChI=1S/C23H29NO6/c1-11-24-23(18(29)10-25)19(30-11)8-14-13-7-16(27)15-6-12(26)4-5-21(15,2)20(13)17(28)9-22(14,23)3/h4-6,13-14,16-17,19-20,25,27-28H,7-10H2,1-3H3/t13-,14+,16-,17-,19-,20-,21-,22-,23+/m0/s1
InChIKeyGUUSJROCWMOQNZ-OSGYTCGBSA-N
XLogP0.96
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,2R,4S,8S,9S,11S,12R,13R,19S)-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one with MolForge

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Related Compounds

(1S,4R,8S,9S,11S,13R,19S)-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one
CID 164946883
(4R,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,18-trien-16-one
CID 91263655
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-8-propanoyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one;methanol
CID 144639260
(1S,2R,4S,8R,9S,11S,12R,13R,19R)-11,19-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 118856033
(8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 66604253
[2-[(1S,2S,4R,8R,9S,12R,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate
CID 129010212
[2-[(1R,2R,4S,8R,9S,11S,12R,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate
CID 124864837
(1S,2S,4R,9R,11S,12S,13R)-8-acetyl-11-hydroxy-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one
CID 46863901
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-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 66590333
acetic acid;(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-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 66587155
(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57243640
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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;(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-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 67335100

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,8S,9S,11S,12R,13R,19S)-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one?
The IUPAC name of (1S,2R,4S,8S,9S,11S,12R,13R,19S)-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one (CID 124519410) is (1S,2R,4S,8S,9S,11S,12R,13R,19S)-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one.
What is the SMILES notation for (1S,2R,4S,8S,9S,11S,12R,13R,19S)-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one?
The canonical SMILES for (1S,2R,4S,8S,9S,11S,12R,13R,19S)-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one is CC1=N[C@]2(C(=O)CO)[C@H](C[C@@H]3[C@@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)O1.
What is the InChIKey of (1S,2R,4S,8S,9S,11S,12R,13R,19S)-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one?
The InChIKey is GUUSJROCWMOQNZ-OSGYTCGBSA-N. The full InChI is InChI=1S/C23H29NO6/c1-11-24-23(18(29)10-25)19(30-11)8-14-13-7-16(27)15-6-12(26)4-5-21(15,2)20(13)17(28)9-22(14,23)3/h4-6,13-14,16-17,19-20,25,27-28H,7-10H2,1-3H3/t13-,14+,16-,17-,19-,20-,21-,22-,23+/m0/s1.
What are the key properties of (1S,2R,4S,8S,9S,11S,12R,13R,19S)-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one?
(1S,2R,4S,8S,9S,11S,12R,13R,19S)-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one has a molecular weight of 415.49 g/mol, XLogP of 0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,8S,9S,11S,12R,13R,19S)-11,19-dihydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one is sourced from PubChem (CID 124519410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).