methyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxoheptanoate

C31H46O8 — CID 162815076

IUPACmethyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxoheptanoate
SMILESCOC(=O)C(C)C(O)C(=O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O
InChIInChI=1S/C31H46O8/c1-15(11-19(33)26(37)16(2)27(38)39-8)17-12-23(36)31(7)25-18(32)13-21-28(3,4)22(35)9-10-29(21,5)24(25)20(34)14-30(17,31)6/h15-18,21-22,26,32,35,37H,9-14H2,1-8H3
InChIKeyDUXFFVYODRXEPM-UHFFFAOYSA-N
MW546.70 g/mol
LogP3.19
Rot. Bonds6

About methyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxoheptanoate

methyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxoheptanoate (PubChem CID 162815076) has the molecular formula C31H46O8 and a molecular weight of 546.70 g/mol. Its IUPAC name is methyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxoheptanoate.

Molecular Properties

Compound Namemethyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxoheptanoate
PubChem CID162815076
Molecular FormulaC31H46O8
Molecular Weight546.70 g/mol
Exact Mass546.32
IUPAC Namemethyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxoheptanoate
SMILESCOC(=O)C(C)C(O)C(=O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O
InChIInChI=1S/C31H46O8/c1-15(11-19(33)26(37)16(2)27(38)39-8)17-12-23(36)31(7)25-18(32)13-21-28(3,4)22(35)9-10-29(21,5)24(25)20(34)14-30(17,31)6/h15-18,21-22,26,32,35,37H,9-14H2,1-8H3
InChIKeyDUXFFVYODRXEPM-UHFFFAOYSA-N
XLogP3.19
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.70
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(5R,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 154791018
methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 71718315
butyl (2R,6R)-6-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
CID 46184562
6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxy-2-methylheptanoic acid
CID 162898311
methyl (6R)-6-[(3S,10S,13R,14R,15S,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methyl-4-oxoheptanoate
CID 139590946
(6R)-6-[(3S,7S,10S,13R,14R,17R)-3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 46853393
(3S,5R,7S,10S,13R,14R,17S)-17-acetyl-3,7-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione
CID 71453988
3,7,15-trihydroxy-17-(6-hydroxy-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 163000220
methyl (2S,6R)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
CID 162886465
methyl (2R,6R)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
CID 162886464
6-[(7R,10R,13S,14S)-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 133143481
(2S,6R)-6-[(5S,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 124928696

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxoheptanoate?
The IUPAC name of methyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxoheptanoate (CID 162815076) is methyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxoheptanoate.
What is the SMILES notation for methyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxoheptanoate?
The canonical SMILES for methyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxoheptanoate is COC(=O)C(C)C(O)C(=O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O.
What is the InChIKey of methyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxoheptanoate?
The InChIKey is DUXFFVYODRXEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O8/c1-15(11-19(33)26(37)16(2)27(38)39-8)17-12-23(36)31(7)25-18(32)13-21-28(3,4)22(35)9-10-29(21,5)24(25)20(34)14-30(17,31)6/h15-18,21-22,26,32,35,37H,9-14H2,1-8H3.
What are the key properties of methyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxoheptanoate?
methyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxoheptanoate has a molecular weight of 546.70 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-2-methyl-4-oxoheptanoate is sourced from PubChem (CID 162815076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).