[(1S,2S,3S,6S,7S,10S,11R,15R,16R,17R)-16-hydroxy-17-methoxy-7,11-dimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadecan-6-yl] acetate

C22H34O5 — CID 177387808

IUPAC[(1S,2S,3S,6S,7S,10S,11R,15R,16R,17R)-16-hydroxy-17-methoxy-7,11-dimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadecan-6-yl] acetate
SMILESCO[C@@H]1[C@H]2O[C@@H]3CCC[C@](C)([C@H]4CC[C@]5(C)[C@@H](OC(C)=O)CC[C@H]5[C@H]24)[C@]13O
InChIInChI=1S/C22H34O5/c1-12(23)26-15-8-7-13-17-14(9-11-20(13,15)2)21(3)10-5-6-16-22(21,24)19(25-4)18(17)27-16/h13-19,24H,5-11H2,1-4H3/t13-,14-,15-,16+,17-,18-,19+,20-,21+,22+/m0/s1
InChIKeyDHVYQXGAONCSLT-IEKLPPMNSA-N
MW378.51 g/mol
LogP3.08
Rot. Bonds2

About [(1S,2S,3S,6S,7S,10S,11R,15R,16R,17R)-16-hydroxy-17-methoxy-7,11-dimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadecan-6-yl] acetate

[(1S,2S,3S,6S,7S,10S,11R,15R,16R,17R)-16-hydroxy-17-methoxy-7,11-dimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadecan-6-yl] acetate (PubChem CID 177387808) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(1S,2S,3S,6S,7S,10S,11R,15R,16R,17R)-16-hydroxy-17-methoxy-7,11-dimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadecan-6-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,6S,7S,10S,11R,15R,16R,17R)-16-hydroxy-17-methoxy-7,11-dimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadecan-6-yl] acetate
PubChem CID177387808
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(1S,2S,3S,6S,7S,10S,11R,15R,16R,17R)-16-hydroxy-17-methoxy-7,11-dimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadecan-6-yl] acetate
SMILESCO[C@@H]1[C@H]2O[C@@H]3CCC[C@](C)([C@H]4CC[C@]5(C)[C@@H](OC(C)=O)CC[C@H]5[C@H]24)[C@]13O
InChIInChI=1S/C22H34O5/c1-12(23)26-15-8-7-13-17-14(9-11-20(13,15)2)21(3)10-5-6-16-22(21,24)19(25-4)18(17)27-16/h13-19,24H,5-11H2,1-4H3/t13-,14-,15-,16+,17-,18-,19+,20-,21+,22+/m0/s1
InChIKeyDHVYQXGAONCSLT-IEKLPPMNSA-N
XLogP3.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,2S,3S,6S,7S,10S,11R,15R,16R,17R)-16-hydroxy-17-methoxy-7,11-dimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadecan-6-yl] acetate 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

[(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate
CID 15227205
[(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate
CID 100932562
[3-acetyloxy-9a-hydroxy-10-(hydroxymethyl)-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate
CID 4286649
[(1S,2S,5R,6S,9S,10S,11S,12R,14S)-6,12-diacetyloxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadecan-14-yl] acetate
CID 98509428
[(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate
CID 59748867
[(4S,5R,8R,9S,10R,13S,14S,17S)-4-formyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11198799
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124915159
(3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-6-yl) acetate
CID 519054
(3-acetyloxy-3a,5b,10-trimethyl-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-yl) acetate
CID 3892665
[(8R,9S,10R,13S,14S)-10,13-dimethyl-4-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 123786273
[(1R,2R,5R,7R,9S,11S,12S,15R,16S)-15-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125035500
[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
CID 15168730

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,6S,7S,10S,11R,15R,16R,17R)-16-hydroxy-17-methoxy-7,11-dimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadecan-6-yl] acetate?
The IUPAC name of [(1S,2S,3S,6S,7S,10S,11R,15R,16R,17R)-16-hydroxy-17-methoxy-7,11-dimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadecan-6-yl] acetate (CID 177387808) is [(1S,2S,3S,6S,7S,10S,11R,15R,16R,17R)-16-hydroxy-17-methoxy-7,11-dimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadecan-6-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,6S,7S,10S,11R,15R,16R,17R)-16-hydroxy-17-methoxy-7,11-dimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadecan-6-yl] acetate?
The canonical SMILES for [(1S,2S,3S,6S,7S,10S,11R,15R,16R,17R)-16-hydroxy-17-methoxy-7,11-dimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadecan-6-yl] acetate is CO[C@@H]1[C@H]2O[C@@H]3CCC[C@](C)([C@H]4CC[C@]5(C)[C@@H](OC(C)=O)CC[C@H]5[C@H]24)[C@]13O.
What is the InChIKey of [(1S,2S,3S,6S,7S,10S,11R,15R,16R,17R)-16-hydroxy-17-methoxy-7,11-dimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadecan-6-yl] acetate?
The InChIKey is DHVYQXGAONCSLT-IEKLPPMNSA-N. The full InChI is InChI=1S/C22H34O5/c1-12(23)26-15-8-7-13-17-14(9-11-20(13,15)2)21(3)10-5-6-16-22(21,24)19(25-4)18(17)27-16/h13-19,24H,5-11H2,1-4H3/t13-,14-,15-,16+,17-,18-,19+,20-,21+,22+/m0/s1.
What are the key properties of [(1S,2S,3S,6S,7S,10S,11R,15R,16R,17R)-16-hydroxy-17-methoxy-7,11-dimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadecan-6-yl] acetate?
[(1S,2S,3S,6S,7S,10S,11R,15R,16R,17R)-16-hydroxy-17-methoxy-7,11-dimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadecan-6-yl] acetate has a molecular weight of 378.51 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,6S,7S,10S,11R,15R,16R,17R)-16-hydroxy-17-methoxy-7,11-dimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadecan-6-yl] acetate is sourced from PubChem (CID 177387808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).