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

C30H40O8 — CID 162815089

IUPAC(2S,6R)-6-[(3S,5S,10S,12S,13R,14R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
SMILESC[C@H](CC(=O)C[C@H](C)C(=O)O)C1=CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O
InChIInChI=1S/C30H40O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h12,14-15,19-20,25,33,36H,8-11,13H2,1-7H3,(H,37,38)/t14-,15+,19-,20+,25-,28+,29+,30+/m1/s1
InChIKeyXOWZEGQXFDYEEB-VFGMMHRGSA-N
MW528.64 g/mol
LogP3.23
Rot. Bonds6

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

(2S,6R)-6-[(3S,5S,10S,12S,13R,14R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid (PubChem CID 162815089) has the molecular formula C30H40O8 and a molecular weight of 528.64 g/mol. Its IUPAC name is (2S,6R)-6-[(3S,5S,10S,12S,13R,14R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid.

Molecular Properties

Compound Name(2S,6R)-6-[(3S,5S,10S,12S,13R,14R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
PubChem CID162815089
Molecular FormulaC30H40O8
Molecular Weight528.64 g/mol
Exact Mass528.27
IUPAC Name(2S,6R)-6-[(3S,5S,10S,12S,13R,14R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
SMILESC[C@H](CC(=O)C[C@H](C)C(=O)O)C1=CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O
InChIInChI=1S/C30H40O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h12,14-15,19-20,25,33,36H,8-11,13H2,1-7H3,(H,37,38)/t14-,15+,19-,20+,25-,28+,29+,30+/m1/s1
InChIKeyXOWZEGQXFDYEEB-VFGMMHRGSA-N
XLogP3.23
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

6-[(3S,5R,7S,10S,12S,13R,14S)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 139585069
6-(12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-ylidene)-2-methyl-4-oxoheptanoic acid
CID 163064680
6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
CID 162955419
methyl (6R)-6-[(3S,5R,10S,12S,13R,14R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
CID 171319908
(2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 162938697
6-(12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
CID 162938696
(6S)-6-[(10R,12R,13S,14S,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 154828146
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
(6R)-6-hydroxy-2-methyl-4-oxo-6-[(3S,5R,7S,10S,12S,13R,14R,17S)-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]heptanoic acid
CID 22297508
butyl (6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
CID 54754513
2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10-trimethyl-11,15-dioxo-2,3,5,6,7,12,13,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid
CID 162997255
6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 59595647

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-[(3S,5S,10S,12S,13R,14R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid?
The IUPAC name of (2S,6R)-6-[(3S,5S,10S,12S,13R,14R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid (CID 162815089) is (2S,6R)-6-[(3S,5S,10S,12S,13R,14R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid.
What is the SMILES notation for (2S,6R)-6-[(3S,5S,10S,12S,13R,14R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid?
The canonical SMILES for (2S,6R)-6-[(3S,5S,10S,12S,13R,14R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid is C[C@H](CC(=O)C[C@H](C)C(=O)O)C1=CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O.
What is the InChIKey of (2S,6R)-6-[(3S,5S,10S,12S,13R,14R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid?
The InChIKey is XOWZEGQXFDYEEB-VFGMMHRGSA-N. The full InChI is InChI=1S/C30H40O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h12,14-15,19-20,25,33,36H,8-11,13H2,1-7H3,(H,37,38)/t14-,15+,19-,20+,25-,28+,29+,30+/m1/s1.
What are the key properties of (2S,6R)-6-[(3S,5S,10S,12S,13R,14R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid?
(2S,6R)-6-[(3S,5S,10S,12S,13R,14R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid has a molecular weight of 528.64 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-[(3S,5S,10S,12S,13R,14R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid is sourced from PubChem (CID 162815089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).