(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

C26H33N3O5 — CID 123255628

IUPAC(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
SMILESC[C@]12C=CC(=O)CC1=CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1CN(Cc3cnc[nH]3)O[C@]12C(=O)CO
InChIInChI=1S/C26H33N3O5/c1-24-6-5-18(31)7-15(24)3-4-19-20-8-16-11-29(12-17-10-27-14-28-17)34-26(16,22(33)13-30)25(20,2)9-21(32)23(19)24/h3,5-6,10,14,16,19-21,23,30,32H,4,7-9,11-13H2,1-2H3,(H,27,28)/t16-,19-,20-,21-,23+,24-,25-,26-/m0/s1
InChIKeySMYUNXXCXHAQGT-LCNFUIODSA-N
MW467.57 g/mol
LogP1.96
Rot. Bonds4

About (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

(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 (PubChem CID 123255628) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123255628
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name(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
SMILESC[C@]12C=CC(=O)CC1=CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1CN(Cc3cnc[nH]3)O[C@]12C(=O)CO
InChIInChI=1S/C26H33N3O5/c1-24-6-5-18(31)7-15(24)3-4-19-20-8-16-11-29(12-17-10-27-14-28-17)34-26(16,22(33)13-30)25(20,2)9-21(32)23(19)24/h3,5-6,10,14,16,19-21,23,30,32H,4,7-9,11-13H2,1-2H3,(H,27,28)/t16-,19-,20-,21-,23+,24-,25-,26-/m0/s1
InChIKeySMYUNXXCXHAQGT-LCNFUIODSA-N
XLogP1.96
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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,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
[2-[(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] methanesulfonate
CID 123674391
(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
(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
(1S,2S,4R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 91293638
(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,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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C=CC(=O)CC1=CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1CN(Cc3cnc[nH]3)O[C@]12C(=O)CO.
What is the InChIKey of (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?
The InChIKey is SMYUNXXCXHAQGT-LCNFUIODSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-24-6-5-18(31)7-15(24)3-4-19-20-8-16-11-29(12-17-10-27-14-28-17)34-26(16,22(33)13-30)25(20,2)9-21(32)23(19)24/h3,5-6,10,14,16,19-21,23,30,32H,4,7-9,11-13H2,1-2H3,(H,27,28)/t16-,19-,20-,21-,23+,24-,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 467.57 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 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)-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 is sourced from PubChem (CID 123255628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).