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

C31H48O7 — CID 139590946

IUPACmethyl (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
SMILESCOC(=O)C(C)C(O)C(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3
InChIInChI=1S/C31H48O7/c1-16(13-20(32)26(36)17(2)27(37)38-8)19-14-24(35)31(7)18-9-10-22-28(3,4)23(34)11-12-29(22,5)25(18)21(33)15-30(19,31)6/h16-17,19,22-24,26,34-36H,9-15H2,1-8H3/t16-,17?,19-,22?,23+,24+,26?,29+,30-,31-/m1/s1
InChIKeyFDTJOWCIQUMVQC-BBHZPCASSA-N
MW532.72 g/mol
LogP4.01
Rot. Bonds6

About 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

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 (PubChem CID 139590946) has the molecular formula C31H48O7 and a molecular weight of 532.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID139590946
Molecular FormulaC31H48O7
Molecular Weight532.72 g/mol
Exact Mass532.34
IUPAC Namemethyl (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
SMILESCOC(=O)C(C)C(O)C(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3
InChIInChI=1S/C31H48O7/c1-16(13-20(32)26(36)17(2)27(37)38-8)19-14-24(35)31(7)18-9-10-22-28(3,4)23(34)11-12-29(22,5)25(18)21(33)15-30(19,31)6/h16-17,19,22-24,26,34-36H,9-15H2,1-8H3/t16-,17?,19-,22?,23+,24+,26?,29+,30-,31-/m1/s1
InChIKeyFDTJOWCIQUMVQC-BBHZPCASSA-N
XLogP4.01
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.72
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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 (2R,6R)-6-[(5R,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
CID 162877867
(6S)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 162935468
(5R,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 122182459
dimethyl 6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enedioate
CID 162924634
(3S,10S,13R,14R,17R)-3-hydroxy-17-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 91472046
(Z,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal
CID 154496608
ethyl (6R)-6-[(10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
CID 46853245
(2R,6S)-6-[(5S,7S,10R,13R,14S,15S,17S)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 125038238
(6R)-6-[(7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 102004818
methyl (6R)-2-methyl-4-oxo-6-[(3S,7S,10S,13R,14R,15S)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15-octahydrocyclopenta[a]phenanthren-17-yl]heptanoate
CID 139590938

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(C)C(O)C(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.
What is the InChIKey of 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?
The InChIKey is FDTJOWCIQUMVQC-BBHZPCASSA-N. The full InChI is InChI=1S/C31H48O7/c1-16(13-20(32)26(36)17(2)27(37)38-8)19-14-24(35)31(7)18-9-10-22-28(3,4)23(34)11-12-29(22,5)25(18)21(33)15-30(19,31)6/h16-17,19,22-24,26,34-36H,9-15H2,1-8H3/t16-,17?,19-,22?,23+,24+,26?,29+,30-,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 532.72 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139590946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).