methyl (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate

C31H42O8 — CID 162852146

IUPACmethyl (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
SMILESCOC(=O)[C@H](C)CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O
InChIInChI=1S/C31H42O8/c1-16(26(37)39-8)11-17(32)14-30(6,38)21-13-23(36)31(7)25-18(33)12-20-27(2,3)22(35)9-10-28(20,4)24(25)19(34)15-29(21,31)5/h16,20-21,38H,9-15H2,1-8H3/t16-,20+,21+,28+,29-,30+,31+/m1/s1
InChIKeyUEDNIAMTXNJXSQ-ZZJJYMFESA-N
MW542.67 g/mol
LogP3.75
Rot. Bonds6

About methyl (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate

methyl (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate (PubChem CID 162852146) has the molecular formula C31H42O8 and a molecular weight of 542.67 g/mol. Its IUPAC name is methyl (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate.

Molecular Properties

Compound Namemethyl (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
PubChem CID162852146
Molecular FormulaC31H42O8
Molecular Weight542.67 g/mol
Exact Mass542.29
IUPAC Namemethyl (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
SMILESCOC(=O)[C@H](C)CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O
InChIInChI=1S/C31H42O8/c1-16(26(37)39-8)11-17(32)14-30(6,38)21-13-23(36)31(7)25-18(33)12-20-27(2,3)22(35)9-10-28(20,4)24(25)19(34)15-29(21,31)5/h16,20-21,38H,9-15H2,1-8H3/t16-,20+,21+,28+,29-,30+,31+/m1/s1
InChIKeyUEDNIAMTXNJXSQ-ZZJJYMFESA-N
XLogP3.75
TPSA131.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate?
The IUPAC name of methyl (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate (CID 162852146) is methyl (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate.
What is the SMILES notation for methyl (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate?
The canonical SMILES for methyl (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate is COC(=O)[C@H](C)CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O.
What is the InChIKey of methyl (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate?
The InChIKey is UEDNIAMTXNJXSQ-ZZJJYMFESA-N. The full InChI is InChI=1S/C31H42O8/c1-16(26(37)39-8)11-17(32)14-30(6,38)21-13-23(36)31(7)25-18(33)12-20-27(2,3)22(35)9-10-28(20,4)24(25)19(34)15-29(21,31)5/h16,20-21,38H,9-15H2,1-8H3/t16-,20+,21+,28+,29-,30+,31+/m1/s1.
What are the key properties of methyl (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate?
methyl (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate has a molecular weight of 542.67 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6S)-6-hydroxy-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17S)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate is sourced from PubChem (CID 162852146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).