[(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

C31H50O9 — CID 23425998

IUPAC[(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12C[C@@H](O)[C@H](O)C[C@]1(O)[C@H](O)C=C1C3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)C[C@@H](OC(C)=O)[C@@]12O
InChIInChI=1S/C31H50O9/c1-17(2)8-7-9-18(3)21-10-11-22-23-12-26(36)30(37)14-25(35)24(34)13-29(30,16-39-19(4)32)31(23,38)27(40-20(5)33)15-28(21,22)6/h12,17-18,21-22,24-27,34-38H,7-11,13-16H2,1-6H3/t18-,21-,22?,24-,25-,26-,27-,28-,29-,30+,31+/m1/s1
InChIKeyIEPUHICXQDRRHN-ILIZRJGASA-N
MW566.73 g/mol
LogP2.64
Rot. Bonds8

About [(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

[(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (PubChem CID 23425998) has the molecular formula C31H50O9 and a molecular weight of 566.73 g/mol. Its IUPAC name is [(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
PubChem CID23425998
Molecular FormulaC31H50O9
Molecular Weight566.73 g/mol
Exact Mass566.35
IUPAC Name[(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12C[C@@H](O)[C@H](O)C[C@]1(O)[C@H](O)C=C1C3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)C[C@@H](OC(C)=O)[C@@]12O
InChIInChI=1S/C31H50O9/c1-17(2)8-7-9-18(3)21-10-11-22-23-12-26(36)30(37)14-25(35)24(34)13-29(30,16-39-19(4)32)31(23,38)27(40-20(5)33)15-28(21,22)6/h12,17-18,21-22,24-27,34-38H,7-11,13-16H2,1-6H3/t18-,21-,22?,24-,25-,26-,27-,28-,29-,30+,31+/m1/s1
InChIKeyIEPUHICXQDRRHN-ILIZRJGASA-N
XLogP2.64
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 52.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,5R,6R,9R,10S,11R,13R,14R,17R)-2,3,5,6,9-pentahydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 162919936
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol
CID 74052244
[(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,8-diacetyloxy-7-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-2-yl]methyl acetate
CID 44566203
[(3S,5R,6R,9S,10R,13R,14R,17R)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15024158
2-(hydroxymethyl)-15-methyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-ene-5,7,8-triol
CID 74034361
13-(hydroxymethyl)-10-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol
CID 163031706
(3S,5R,6R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
CID 52931308
(2R,3R,5R,6R,9R,10R,11R,13R,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol
CID 23426001
[(3S,9R,10R,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22212554
[(3S,5S,6S,9R,10S,11R,13R,14R,17R)-6-acetyloxy-11-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 12041125
(3S,5S,6R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 22212667
[(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15485581

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The IUPAC name of [(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (CID 23425998) is [(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The canonical SMILES for [(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is CC(=O)OC[C@]12C[C@@H](O)[C@H](O)C[C@]1(O)[C@H](O)C=C1C3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)C[C@@H](OC(C)=O)[C@@]12O.
What is the InChIKey of [(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The InChIKey is IEPUHICXQDRRHN-ILIZRJGASA-N. The full InChI is InChI=1S/C31H50O9/c1-17(2)8-7-9-18(3)21-10-11-22-23-12-26(36)30(37)14-25(35)24(34)13-29(30,16-39-19(4)32)31(23,38)27(40-20(5)33)15-28(21,22)6/h12,17-18,21-22,24-27,34-38H,7-11,13-16H2,1-6H3/t18-,21-,22?,24-,25-,26-,27-,28-,29-,30+,31+/m1/s1.
What are the key properties of [(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
[(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate has a molecular weight of 566.73 g/mol, XLogP of 2.64, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is sourced from PubChem (CID 23425998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).