(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

C23H29NO5 — CID 91263655

IUPAC(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
SMILESCC1=NC2(C(=O)CO)[C@@H](CC3C4CC=C5CC(=O)C=C[C@]5(C)C4C(O)C[C@@]32C)O1
InChIInChI=1S/C23H29NO5/c1-12-24-23(18(28)11-25)19(29-12)9-16-15-5-4-13-8-14(26)6-7-21(13,2)20(15)17(27)10-22(16,23)3/h4,6-7,15-17,19-20,25,27H,5,8-11H2,1-3H3/t15?,16?,17?,19-,20?,21+,22+,23?/m1/s1
InChIKeyLZTLDIQPTJTRRE-VEYIAHJZSA-N
MW399.49 g/mol
LogP1.99
Rot. Bonds2

About (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

(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 (PubChem CID 91263655) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91263655
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(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
SMILESCC1=NC2(C(=O)CO)[C@@H](CC3C4CC=C5CC(=O)C=C[C@]5(C)C4C(O)C[C@@]32C)O1
InChIInChI=1S/C23H29NO5/c1-12-24-23(18(28)11-25)19(29-12)9-16-15-5-4-13-8-14(26)6-7-21(13,2)20(15)17(27)10-22(16,23)3/h4,6-7,15-17,19-20,25,27H,5,8-11H2,1-3H3/t15?,16?,17?,19-,20?,21+,22+,23?/m1/s1
InChIKeyLZTLDIQPTJTRRE-VEYIAHJZSA-N
XLogP1.99
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
(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
(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-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,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)-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
(9S,10R,11S,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one
CID 90783192
[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
[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
(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,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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=NC2(C(=O)CO)[C@@H](CC3C4CC=C5CC(=O)C=C[C@]5(C)C4C(O)C[C@@]32C)O1.
What is the InChIKey of (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?
The InChIKey is LZTLDIQPTJTRRE-VEYIAHJZSA-N. The full InChI is InChI=1S/C23H29NO5/c1-12-24-23(18(28)11-25)19(29-12)9-16-15-5-4-13-8-14(26)6-7-21(13,2)20(15)17(27)10-22(16,23)3/h4,6-7,15-17,19-20,25,27H,5,8-11H2,1-3H3/t15?,16?,17?,19-,20?,21+,22+,23?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 399.49 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91263655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).