(3,6,7-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl) acetate

C22H36O5 — CID 20634660

IUPAC(3,6,7-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl) acetate
SMILESCC(=O)OC1C(O)CCC2(C)C3CCC4(C)CC(C)CC4C3C(O)C(O)C12
InChIInChI=1S/C22H36O5/c1-11-9-14-16-13(5-7-21(14,3)10-11)22(4)8-6-15(24)20(27-12(2)23)17(22)19(26)18(16)25/h11,13-20,24-26H,5-10H2,1-4H3
InChIKeyUNZUUBNNJIUZME-UHFFFAOYSA-N
MW380.53 g/mol
LogP2.51
Rot. Bonds1

About (3,6,7-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl) acetate

(3,6,7-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl) acetate (PubChem CID 20634660) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (3,6,7-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl) acetate.

Molecular Properties

Compound Name(3,6,7-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl) acetate
PubChem CID20634660
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(3,6,7-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl) acetate
SMILESCC(=O)OC1C(O)CCC2(C)C3CCC4(C)CC(C)CC4C3C(O)C(O)C12
InChIInChI=1S/C22H36O5/c1-11-9-14-16-13(5-7-21(14,3)10-11)22(4)8-6-15(24)20(27-12(2)23)17(22)19(26)18(16)25/h11,13-20,24-26H,5-10H2,1-4H3
InChIKeyUNZUUBNNJIUZME-UHFFFAOYSA-N
XLogP2.51
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3,6,7-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl) acetate with MolForge

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Related Compounds

(3S,6R,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4,6,7,17-pentol
CID 157107707
[(3S,6R,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 160621845
(3R,4R,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7-tetrol;(3R,4R,6R,7R,10R,13S)-3,4,6,7-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(2R,6R,12R,16S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-one;(2R,5R,7S,9R,13R,19S)-2,11,11,19-tetramethyl-6,10,12-trioxahexacyclo[12.7.0.02,8.05,7.09,13.015,19]henicosan-18-one;[(3R,4R,6R,7R,10R,13S)-3,6,7-trihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-4-yl] acetate
CID 161039105
[(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 90709343
[(3S,5R,10S,13S,16R,17S)-7,17-dihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 159716344
trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate
CID 11133728
[(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 18594155
(6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 118691087
(6,7,17-trihydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 118691093
[(3R,5S,6S,8S,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601673
[(18R)-20-bromo-18-hydroxy-4',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl] acetate
CID 161482955
[(3R,4R,7S,8R,9S,10R,13S,14S,17R)-17-ethynyl-4-fluoro-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 87751914

Frequently Asked Questions

What is the IUPAC name of (3,6,7-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl) acetate?
The IUPAC name of (3,6,7-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl) acetate (CID 20634660) is (3,6,7-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl) acetate.
What is the SMILES notation for (3,6,7-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl) acetate?
The canonical SMILES for (3,6,7-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl) acetate is CC(=O)OC1C(O)CCC2(C)C3CCC4(C)CC(C)CC4C3C(O)C(O)C12.
What is the InChIKey of (3,6,7-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl) acetate?
The InChIKey is UNZUUBNNJIUZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5/c1-11-9-14-16-13(5-7-21(14,3)10-11)22(4)8-6-15(24)20(27-12(2)23)17(22)19(26)18(16)25/h11,13-20,24-26H,5-10H2,1-4H3.
What are the key properties of (3,6,7-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl) acetate?
(3,6,7-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl) acetate has a molecular weight of 380.53 g/mol, XLogP of 2.51, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6,7-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl) acetate is sourced from PubChem (CID 20634660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).