[(2R,6R)-6-[(7R,8S,10R,13R,17R)-7-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate

C37H59NO9 — CID 22832257

IUPAC[(2R,6R)-6-[(7R,8S,10R,13R,17R)-7-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
SMILESCC(=O)NC1C(O)[C@@H](O)C(CO)O[C@@H]1O[C@@H]1CC2=CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3[C@H](C)CCC[C@@H](C)COC(C)=O)[C@@H]21
InChIInChI=1S/C37H59NO9/c1-20(19-45-23(4)41)8-7-9-21(2)26-10-11-27-31-28(13-15-37(26,27)6)36(5)14-12-25(42)16-24(36)17-29(31)46-35-32(38-22(3)40)34(44)33(43)30(18-39)47-35/h16,20-21,26-35,39,43-44H,7-15,17-19H2,1-6H3,(H,38,40)/t20-,21-,26-,27?,28?,29-,30?,31+,32?,33+,34?,35+,36+,37-/m1/s1
InChIKeyBRNQQEJYQPMDNG-XUZPMGKHSA-N
MW661.88 g/mol
LogP4.08
Rot. Bonds11

About [(2R,6R)-6-[(7R,8S,10R,13R,17R)-7-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate

[(2R,6R)-6-[(7R,8S,10R,13R,17R)-7-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate (PubChem CID 22832257) has the molecular formula C37H59NO9 and a molecular weight of 661.88 g/mol. Its IUPAC name is [(2R,6R)-6-[(7R,8S,10R,13R,17R)-7-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate.

Molecular Properties

Compound Name[(2R,6R)-6-[(7R,8S,10R,13R,17R)-7-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
PubChem CID22832257
Molecular FormulaC37H59NO9
Molecular Weight661.88 g/mol
Exact Mass661.42
IUPAC Name[(2R,6R)-6-[(7R,8S,10R,13R,17R)-7-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
SMILESCC(=O)NC1C(O)[C@@H](O)C(CO)O[C@@H]1O[C@@H]1CC2=CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3[C@H](C)CCC[C@@H](C)COC(C)=O)[C@@H]21
InChIInChI=1S/C37H59NO9/c1-20(19-45-23(4)41)8-7-9-21(2)26-10-11-27-31-28(13-15-37(26,27)6)36(5)14-12-25(42)16-24(36)17-29(31)46-35-32(38-22(3)40)34(44)33(43)30(18-39)47-35/h16,20-21,26-35,39,43-44H,7-15,17-19H2,1-6H3,(H,38,40)/t20-,21-,26-,27?,28?,29-,30?,31+,32?,33+,34?,35+,36+,37-/m1/s1
InChIKeyBRNQQEJYQPMDNG-XUZPMGKHSA-N
XLogP4.08
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.88
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2R,6R)-6-[(7R,8S,10R,13R,17R)-7-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate with MolForge

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Related Compounds

[(2R)-6-[(3S,8R,9S,10R,13R,14S,15S,17R)-15-[(3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
CID 71498245
[(2R,6R)-6-[(3S,5R,8R,10S,13R,15S,17R)-15-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
CID 22832262
N-[(2R,3R,4R,5S,6R)-2-[[(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 163078662
N-[(2R,3R,4R,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 99568777
N-[(2R,3R,4R,5S,6R)-2-[[(3S,8S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 163078660
[(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
CID 22213537
[6-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-methylheptyl] acetate
CID 544332
[(2R,6R)-6-[(3R,7R,10R,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate
CID 163107312
(7R,8R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125031320
(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 23250100
(8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 138629148
[(2R,3R,4S,5R,6R)-6-[[(3R,7R,10R,12S,13R,17R)-17-[(2R,6R)-7-acetyloxy-6-methylheptan-2-yl]-3,12-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162800975

Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-6-[(7R,8S,10R,13R,17R)-7-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate?
The IUPAC name of [(2R,6R)-6-[(7R,8S,10R,13R,17R)-7-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate (CID 22832257) is [(2R,6R)-6-[(7R,8S,10R,13R,17R)-7-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate.
What is the SMILES notation for [(2R,6R)-6-[(7R,8S,10R,13R,17R)-7-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate?
The canonical SMILES for [(2R,6R)-6-[(7R,8S,10R,13R,17R)-7-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate is CC(=O)NC1C(O)[C@@H](O)C(CO)O[C@@H]1O[C@@H]1CC2=CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3[C@H](C)CCC[C@@H](C)COC(C)=O)[C@@H]21.
What is the InChIKey of [(2R,6R)-6-[(7R,8S,10R,13R,17R)-7-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate?
The InChIKey is BRNQQEJYQPMDNG-XUZPMGKHSA-N. The full InChI is InChI=1S/C37H59NO9/c1-20(19-45-23(4)41)8-7-9-21(2)26-10-11-27-31-28(13-15-37(26,27)6)36(5)14-12-25(42)16-24(36)17-29(31)46-35-32(38-22(3)40)34(44)33(43)30(18-39)47-35/h16,20-21,26-35,39,43-44H,7-15,17-19H2,1-6H3,(H,38,40)/t20-,21-,26-,27?,28?,29-,30?,31+,32?,33+,34?,35+,36+,37-/m1/s1.
What are the key properties of [(2R,6R)-6-[(7R,8S,10R,13R,17R)-7-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate?
[(2R,6R)-6-[(7R,8S,10R,13R,17R)-7-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate has a molecular weight of 661.88 g/mol, XLogP of 4.08, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-6-[(7R,8S,10R,13R,17R)-7-[(2S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] acetate is sourced from PubChem (CID 22832257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).