methyl (2R,6S)-6-[(5R,7S,10S,12R,13R,14R,17S)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate

C31H44O9 — CID 163040243

IUPACmethyl (2R,6S)-6-[(5R,7S,10S,12R,13R,14R,17S)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate
SMILESCOC(=O)[C@H](C)CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O
InChIInChI=1S/C31H44O9/c1-15(26(38)40-8)11-16(32)14-29(5,39)19-13-21(35)31(7)22-17(33)12-18-27(2,3)20(34)9-10-28(18,4)23(22)24(36)25(37)30(19,31)6/h15,17-19,25,33,37,39H,9-14H2,1-8H3/t15-,17+,18+,19-,25+,28+,29+,30+,31+/m1/s1
InChIKeyXGIKTGNVQMUAHS-MGJBOEJZSA-N
MW560.68 g/mol
LogP2.51
Rot. Bonds6

About methyl (2R,6S)-6-[(5R,7S,10S,12R,13R,14R,17S)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate

methyl (2R,6S)-6-[(5R,7S,10S,12R,13R,14R,17S)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate (PubChem CID 163040243) has the molecular formula C31H44O9 and a molecular weight of 560.68 g/mol. Its IUPAC name is methyl (2R,6S)-6-[(5R,7S,10S,12R,13R,14R,17S)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate.

Molecular Properties

Compound Namemethyl (2R,6S)-6-[(5R,7S,10S,12R,13R,14R,17S)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate
PubChem CID163040243
Molecular FormulaC31H44O9
Molecular Weight560.68 g/mol
Exact Mass560.30
IUPAC Namemethyl (2R,6S)-6-[(5R,7S,10S,12R,13R,14R,17S)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate
SMILESCOC(=O)[C@H](C)CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O
InChIInChI=1S/C31H44O9/c1-15(26(38)40-8)11-16(32)14-29(5,39)19-13-21(35)31(7)22-17(33)12-18-27(2,3)20(34)9-10-28(18,4)23(22)24(36)25(37)30(19,31)6/h15,17-19,25,33,37,39H,9-14H2,1-8H3/t15-,17+,18+,19-,25+,28+,29+,30+,31+/m1/s1
InChIKeyXGIKTGNVQMUAHS-MGJBOEJZSA-N
XLogP2.51
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (2R,6S)-6-[(5R,7S,10S,12R,13R,14R,17S)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate with MolForge

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Related Compounds

Ganoderic Acid A
CID 471002
Lucidenic Acid N
CID 21592283
Ganoderic Acid C2
CID 57396771
Lucidenic Acid A
CID 14109375
GanodericacidD
CID 14109405
Ganoderic Acid F
CID 23247895
Ganoderic Acid J
CID 20055991
Ganoderic Acid K
CID 57403756
(6R)-6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 14109406
7,12-Dihydroxy-3,11,15,23-tetraoxolanost-8-en-26-oic acid
CID 14109398
Ganoderic Acid H
CID 73657194
Ganoderic acid I
CID 73657195

Frequently Asked Questions

What is the IUPAC name of methyl (2R,6S)-6-[(5R,7S,10S,12R,13R,14R,17S)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate?
The IUPAC name of methyl (2R,6S)-6-[(5R,7S,10S,12R,13R,14R,17S)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate (CID 163040243) is methyl (2R,6S)-6-[(5R,7S,10S,12R,13R,14R,17S)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate.
What is the SMILES notation for methyl (2R,6S)-6-[(5R,7S,10S,12R,13R,14R,17S)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate?
The canonical SMILES for methyl (2R,6S)-6-[(5R,7S,10S,12R,13R,14R,17S)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate is COC(=O)[C@H](C)CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O.
What is the InChIKey of methyl (2R,6S)-6-[(5R,7S,10S,12R,13R,14R,17S)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate?
The InChIKey is XGIKTGNVQMUAHS-MGJBOEJZSA-N. The full InChI is InChI=1S/C31H44O9/c1-15(26(38)40-8)11-16(32)14-29(5,39)19-13-21(35)31(7)22-17(33)12-18-27(2,3)20(34)9-10-28(18,4)23(22)24(36)25(37)30(19,31)6/h15,17-19,25,33,37,39H,9-14H2,1-8H3/t15-,17+,18+,19-,25+,28+,29+,30+,31+/m1/s1.
What are the key properties of methyl (2R,6S)-6-[(5R,7S,10S,12R,13R,14R,17S)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate?
methyl (2R,6S)-6-[(5R,7S,10S,12R,13R,14R,17S)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate has a molecular weight of 560.68 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6S)-6-[(5R,7S,10S,12R,13R,14R,17S)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate is sourced from PubChem (CID 163040243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).