[(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate

C26H34O5 — CID 10202727

IUPAC[(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC[C@]12CC[C@H](OC(=O)c3ccccc3)CC1C(O)C(O)C1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C26H34O5/c1-25-12-10-16(31-24(30)15-6-4-3-5-7-15)14-19(25)22(28)23(29)21-17-8-9-20(27)26(17,2)13-11-18(21)25/h3-7,16-19,21-23,28-29H,8-14H2,1-2H3/t16-,17?,18?,19?,21?,22?,23?,25+,26-/m0/s1
InChIKeyARPUZXLTVFTPIM-TZPRFBENSA-N
MW426.55 g/mol
LogP3.77
Rot. Bonds2

About [(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 10202727) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is [(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID10202727
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name[(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESC[C@]12CC[C@H](OC(=O)c3ccccc3)CC1C(O)C(O)C1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C26H34O5/c1-25-12-10-16(31-24(30)15-6-4-3-5-7-15)14-19(25)22(28)23(29)21-17-8-9-20(27)26(17,2)13-11-18(21)25/h3-7,16-19,21-23,28-29H,8-14H2,1-2H3/t16-,17?,18?,19?,21?,22?,23?,25+,26-/m0/s1
InChIKeyARPUZXLTVFTPIM-TZPRFBENSA-N
XLogP3.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Related Compounds

[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 54003331
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-3,6,7-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11782257
[(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
(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
[(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 10182410
(3R,6R,7R,10R,13S)-10,13-dimethyl-3,6,7-tris(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 58710986
(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,8R,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate
CID 40872367
[(2R,3R,5R,8S,9S,10S,13S,14S)-2,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 124898730
[(3S,8R,9S,10S,13S,14S,17S)-17-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] benzoate
CID 122380168
[(7'R,8'R,9'S,10'R,13'S,14'S)-10',13'-dimethyl-17'-oxospiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-yl] benzoate
CID 54771449
[(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 161147242

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 10202727) is [(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate is C[C@]12CC[C@H](OC(=O)c3ccccc3)CC1C(O)C(O)C1C2CC[C@]2(C)C(=O)CCC12.
What is the InChIKey of [(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is ARPUZXLTVFTPIM-TZPRFBENSA-N. The full InChI is InChI=1S/C26H34O5/c1-25-12-10-16(31-24(30)15-6-4-3-5-7-15)14-19(25)22(28)23(29)21-17-8-9-20(27)26(17,2)13-11-18(21)25/h3-7,16-19,21-23,28-29H,8-14H2,1-2H3/t16-,17?,18?,19?,21?,22?,23?,25+,26-/m0/s1.
What are the key properties of [(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
[(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 426.55 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 10202727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).