(5R,10S,11R,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

C30H48O6 — CID 163178345

IUPAC(5R,10S,11R,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
SMILESC[C@H](CC[C@@H](O)[C@@](C)(O)CO)[C@H]1CC[C@@]2(C)C3=C([C@H](O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O
InChIInChI=1S/C30H48O6/c1-17(8-9-23(35)30(7,36)16-31)18-10-13-28(5)25-19(32)14-21-26(2,3)22(34)11-12-27(21,4)24(25)20(33)15-29(18,28)6/h17-18,20-21,23,31,33,35-36H,8-16H2,1-7H3/t17-,18-,20-,21+,23-,27+,28+,29-,30+/m1/s1
InChIKeyYDQPKDJGRUVFMW-PNTWRDPQSA-N
MW504.71 g/mol
LogP3.98
Rot. Bonds6

About (5R,10S,11R,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

(5R,10S,11R,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione (PubChem CID 163178345) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is (5R,10S,11R,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione.

Molecular Properties

Compound Name(5R,10S,11R,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
PubChem CID163178345
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Name(5R,10S,11R,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
SMILESC[C@H](CC[C@@H](O)[C@@](C)(O)CO)[C@H]1CC[C@@]2(C)C3=C([C@H](O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O
InChIInChI=1S/C30H48O6/c1-17(8-9-23(35)30(7,36)16-31)18-10-13-28(5)25-19(32)14-21-26(2,3)22(34)11-12-27(21,4)24(25)20(33)15-29(18,28)6/h17-18,20-21,23,31,33,35-36H,8-16H2,1-7H3/t17-,18-,20-,21+,23-,27+,28+,29-,30+/m1/s1
InChIKeyYDQPKDJGRUVFMW-PNTWRDPQSA-N
XLogP3.98
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.71
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (5R,10S,11R,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione with MolForge

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Related Compounds

4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione
CID 163032724
(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 56834378
(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 56834282
(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 66835612
(5R,10S,13R,14R,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione
CID 122182458
(5S,9R,10R,13S,14S,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163000835
(Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 11294322
(5R,7S,10S,13R,14R,17R)-7-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 122182457
[(3S,6R)-2-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 100916099
4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 162828134
(5R,10S,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 156580644
4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 14704503

Frequently Asked Questions

What is the IUPAC name of (5R,10S,11R,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione?
The IUPAC name of (5R,10S,11R,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione (CID 163178345) is (5R,10S,11R,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione.
What is the SMILES notation for (5R,10S,11R,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione?
The canonical SMILES for (5R,10S,11R,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione is C[C@H](CC[C@@H](O)[C@@](C)(O)CO)[C@H]1CC[C@@]2(C)C3=C([C@H](O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O.
What is the InChIKey of (5R,10S,11R,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione?
The InChIKey is YDQPKDJGRUVFMW-PNTWRDPQSA-N. The full InChI is InChI=1S/C30H48O6/c1-17(8-9-23(35)30(7,36)16-31)18-10-13-28(5)25-19(32)14-21-26(2,3)22(34)11-12-27(21,4)24(25)20(33)15-29(18,28)6/h17-18,20-21,23,31,33,35-36H,8-16H2,1-7H3/t17-,18-,20-,21+,23-,27+,28+,29-,30+/m1/s1.
What are the key properties of (5R,10S,11R,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione?
(5R,10S,11R,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione has a molecular weight of 504.71 g/mol, XLogP of 3.98, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10S,11R,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione is sourced from PubChem (CID 163178345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).