(2S,6S)-6-[(3S,5S,7S,10S,13R,14R,17S)-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]-6-hydroxy-2-methyl-4-oxoheptanoic acid

C30H44O8 — CID 125181927

IUPAC(2S,6S)-6-[(3S,5S,7S,10S,13R,14R,17S)-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]-6-hydroxy-2-methyl-4-oxoheptanoic acid
SMILESC[C@@H](CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)O
InChIInChI=1S/C30H44O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,17,19-21,32,34,38H,8-14H2,1-7H3,(H,36,37)/t15-,17-,19+,20-,21-,27-,28+,29-,30-/m0/s1
InChIKeyZWMMEKXOLCCKLA-BODDBNOJSA-N
MW532.67 g/mol
LogP3.25
Rot. Bonds6

About (2S,6S)-6-[(3S,5S,7S,10S,13R,14R,17S)-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]-6-hydroxy-2-methyl-4-oxoheptanoic acid

(2S,6S)-6-[(3S,5S,7S,10S,13R,14R,17S)-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]-6-hydroxy-2-methyl-4-oxoheptanoic acid (PubChem CID 125181927) has the molecular formula C30H44O8 and a molecular weight of 532.67 g/mol. Its IUPAC name is (2S,6S)-6-[(3S,5S,7S,10S,13R,14R,17S)-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]-6-hydroxy-2-methyl-4-oxoheptanoic acid.

Molecular Properties

Compound Name(2S,6S)-6-[(3S,5S,7S,10S,13R,14R,17S)-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]-6-hydroxy-2-methyl-4-oxoheptanoic acid
PubChem CID125181927
Molecular FormulaC30H44O8
Molecular Weight532.67 g/mol
Exact Mass532.30
IUPAC Name(2S,6S)-6-[(3S,5S,7S,10S,13R,14R,17S)-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]-6-hydroxy-2-methyl-4-oxoheptanoic acid
SMILESC[C@@H](CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)O
InChIInChI=1S/C30H44O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,17,19-21,32,34,38H,8-14H2,1-7H3,(H,36,37)/t15-,17-,19+,20-,21-,27-,28+,29-,30-/m0/s1
InChIKeyZWMMEKXOLCCKLA-BODDBNOJSA-N
XLogP3.25
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,6S)-6-[(3S,5S,7S,10S,13R,14R,17S)-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]-6-hydroxy-2-methyl-4-oxoheptanoic acid with MolForge

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Related Compounds

(6S)-6-hydroxy-2-methyl-4-oxo-6-[(3S,7S,10S,13R,14R,15S,17S)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 134715149
(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
4-[(3S,7S,10S,13R,14R,17S)-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-hydroxypentanoic acid
CID 44596259
(E)-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-oxohept-5-enoic acid
CID 71457627
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
(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
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
(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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-[(3S,5S,7S,10S,13R,14R,17S)-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]-6-hydroxy-2-methyl-4-oxoheptanoic acid?
The IUPAC name of (2S,6S)-6-[(3S,5S,7S,10S,13R,14R,17S)-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]-6-hydroxy-2-methyl-4-oxoheptanoic acid (CID 125181927) is (2S,6S)-6-[(3S,5S,7S,10S,13R,14R,17S)-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]-6-hydroxy-2-methyl-4-oxoheptanoic acid.
What is the SMILES notation for (2S,6S)-6-[(3S,5S,7S,10S,13R,14R,17S)-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]-6-hydroxy-2-methyl-4-oxoheptanoic acid?
The canonical SMILES for (2S,6S)-6-[(3S,5S,7S,10S,13R,14R,17S)-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]-6-hydroxy-2-methyl-4-oxoheptanoic acid is C[C@@H](CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)O.
What is the InChIKey of (2S,6S)-6-[(3S,5S,7S,10S,13R,14R,17S)-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]-6-hydroxy-2-methyl-4-oxoheptanoic acid?
The InChIKey is ZWMMEKXOLCCKLA-BODDBNOJSA-N. The full InChI is InChI=1S/C30H44O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,17,19-21,32,34,38H,8-14H2,1-7H3,(H,36,37)/t15-,17-,19+,20-,21-,27-,28+,29-,30-/m0/s1.
What are the key properties of (2S,6S)-6-[(3S,5S,7S,10S,13R,14R,17S)-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]-6-hydroxy-2-methyl-4-oxoheptanoic acid?
(2S,6S)-6-[(3S,5S,7S,10S,13R,14R,17S)-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]-6-hydroxy-2-methyl-4-oxoheptanoic acid has a molecular weight of 532.67 g/mol, XLogP of 3.25, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-[(3S,5S,7S,10S,13R,14R,17S)-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]-6-hydroxy-2-methyl-4-oxoheptanoic acid is sourced from PubChem (CID 125181927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).