(1R,2S,5R,7R,9S,10S,11R,17S)-9-hydroxy-5-(2-hydroxyacetyl)-11,17-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one

C21H26O5 — CID 134575503

IUPAC(1R,2S,5R,7R,9S,10S,11R,17S)-9-hydroxy-5-(2-hydroxyacetyl)-11,17-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one
SMILESC[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@]34O[C@]3(C(=O)CO)CC[C@@H]24)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C21H26O5/c1-11-7-13-14-4-6-20(17(25)10-22)21(14,26-20)9-16(24)18(13)19(2)5-3-12(23)8-15(11)19/h3,5,8,11,13-14,16,18,22,24H,4,6-7,9-10H2,1-2H3/t11-,13-,14-,16-,18+,19-,20-,21+/m0/s1
InChIKeyJETPXCQPFILEIY-QNWIYUEGSA-N
MW358.43 g/mol
LogP1.57
Rot. Bonds2

About (1R,2S,5R,7R,9S,10S,11R,17S)-9-hydroxy-5-(2-hydroxyacetyl)-11,17-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one

(1R,2S,5R,7R,9S,10S,11R,17S)-9-hydroxy-5-(2-hydroxyacetyl)-11,17-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one (PubChem CID 134575503) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (1R,2S,5R,7R,9S,10S,11R,17S)-9-hydroxy-5-(2-hydroxyacetyl)-11,17-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one.

Molecular Properties

Compound Name(1R,2S,5R,7R,9S,10S,11R,17S)-9-hydroxy-5-(2-hydroxyacetyl)-11,17-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one
PubChem CID134575503
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(1R,2S,5R,7R,9S,10S,11R,17S)-9-hydroxy-5-(2-hydroxyacetyl)-11,17-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one
SMILESC[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@]34O[C@]3(C(=O)CO)CC[C@@H]24)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C21H26O5/c1-11-7-13-14-4-6-20(17(25)10-22)21(14,26-20)9-16(24)18(13)19(2)5-3-12(23)8-15(11)19/h3,5,8,11,13-14,16,18,22,24H,4,6-7,9-10H2,1-2H3/t11-,13-,14-,16-,18+,19-,20-,21+/m0/s1
InChIKeyJETPXCQPFILEIY-QNWIYUEGSA-N
XLogP1.57
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,5R,7R,9S,10S,11R,17S)-9-hydroxy-5-(2-hydroxyacetyl)-11,17-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,8S,9S,10R,11R,13R,14R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 24867268
sodium;(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;acetate
CID 174833572
(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
(6S,9S,14S)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142985073
11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 123833077
(6S,8S,9R,10R,11S,13S,14R,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 124514824
(6S,8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18338556
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 70468907
(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;propyl acetate
CID 175474894
(6S,9S,11S,14S,17R)-11,17-dihydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 144639259
(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
(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-propan-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70948137

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,7R,9S,10S,11R,17S)-9-hydroxy-5-(2-hydroxyacetyl)-11,17-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one?
The IUPAC name of (1R,2S,5R,7R,9S,10S,11R,17S)-9-hydroxy-5-(2-hydroxyacetyl)-11,17-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one (CID 134575503) is (1R,2S,5R,7R,9S,10S,11R,17S)-9-hydroxy-5-(2-hydroxyacetyl)-11,17-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one.
What is the SMILES notation for (1R,2S,5R,7R,9S,10S,11R,17S)-9-hydroxy-5-(2-hydroxyacetyl)-11,17-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one?
The canonical SMILES for (1R,2S,5R,7R,9S,10S,11R,17S)-9-hydroxy-5-(2-hydroxyacetyl)-11,17-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one is C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@]34O[C@]3(C(=O)CO)CC[C@@H]24)[C@@]2(C)C=CC(=O)C=C12.
What is the InChIKey of (1R,2S,5R,7R,9S,10S,11R,17S)-9-hydroxy-5-(2-hydroxyacetyl)-11,17-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one?
The InChIKey is JETPXCQPFILEIY-QNWIYUEGSA-N. The full InChI is InChI=1S/C21H26O5/c1-11-7-13-14-4-6-20(17(25)10-22)21(14,26-20)9-16(24)18(13)19(2)5-3-12(23)8-15(11)19/h3,5,8,11,13-14,16,18,22,24H,4,6-7,9-10H2,1-2H3/t11-,13-,14-,16-,18+,19-,20-,21+/m0/s1.
What are the key properties of (1R,2S,5R,7R,9S,10S,11R,17S)-9-hydroxy-5-(2-hydroxyacetyl)-11,17-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one?
(1R,2S,5R,7R,9S,10S,11R,17S)-9-hydroxy-5-(2-hydroxyacetyl)-11,17-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one has a molecular weight of 358.43 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,7R,9S,10S,11R,17S)-9-hydroxy-5-(2-hydroxyacetyl)-11,17-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one is sourced from PubChem (CID 134575503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).