(8S,9R,13R,14S,16R,17S)-17-acetyl-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-11-one

C29H38O10 — CID 163001768

IUPAC(8S,9R,13R,14S,16R,17S)-17-acetyl-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-11-one
SMILESCC(=O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=Cc4c(cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c4C)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C29H38O10/c1-12-14-6-7-19-27(3)9-16(32)21(13(2)31)28(27,4)10-20(33)29(19,5)15(14)8-17(22(12)34)38-26-25(37)24(36)23(35)18(11-30)39-26/h6-8,16,18-19,21,23-26,30,32,34-37H,9-11H2,1-5H3/t16-,18-,19+,21-,23-,24+,25-,26-,27+,28-,29+/m1/s1
InChIKeyLEDJOWZJXRWFQD-LKSZHYEVSA-N
MW546.61 g/mol
LogP0.74
Rot. Bonds4

About (8S,9R,13R,14S,16R,17S)-17-acetyl-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-11-one

(8S,9R,13R,14S,16R,17S)-17-acetyl-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-11-one (PubChem CID 163001768) has the molecular formula C29H38O10 and a molecular weight of 546.61 g/mol. Its IUPAC name is (8S,9R,13R,14S,16R,17S)-17-acetyl-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(8S,9R,13R,14S,16R,17S)-17-acetyl-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-11-one
PubChem CID163001768
Molecular FormulaC29H38O10
Molecular Weight546.61 g/mol
Exact Mass546.25
IUPAC Name(8S,9R,13R,14S,16R,17S)-17-acetyl-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-11-one
SMILESCC(=O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=Cc4c(cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c4C)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C29H38O10/c1-12-14-6-7-19-27(3)9-16(32)21(13(2)31)28(27,4)10-20(33)29(19,5)15(14)8-17(22(12)34)38-26-25(37)24(36)23(35)18(11-30)39-26/h6-8,16,18-19,21,23-26,30,32,34-37H,9-11H2,1-5H3/t16-,18-,19+,21-,23-,24+,25-,26-,27+,28-,29+/m1/s1
InChIKeyLEDJOWZJXRWFQD-LKSZHYEVSA-N
XLogP0.74
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 50.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (8S,9R,13R,14S,16R,17S)-17-acetyl-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-11-one with MolForge

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Related Compounds

[(6R)-6-[(8S,9S,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
CID 90661486
(8R,9R,13R,14S,16R,17R)-17-[(2R,3S)-2,3-dihydroxy-6-methylhept-6-en-2-yl]-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one
CID 162968661
3,16-dihydroxy-4,9,13,14-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-11-one
CID 500270
1-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 71593490
2-(2,3-dihydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22266908
ethyl 4-hydroxy-3,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate
CID 69018697
3-[4-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propyl acetate
CID 122214904
1-[2,4-dihydroxy-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 124869947
1-hydroxy-2,8,10,10-tetramethyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one
CID 146683959
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
CID 90127111
1-[(13S,14R)-6-hydroxy-2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,15,16,17-tetrahydro-13H-cyclopenta[a]phenanthren-7-yl]ethanone
CID 162828896
1-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 93286315

Frequently Asked Questions

What is the IUPAC name of (8S,9R,13R,14S,16R,17S)-17-acetyl-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-11-one?
The IUPAC name of (8S,9R,13R,14S,16R,17S)-17-acetyl-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-11-one (CID 163001768) is (8S,9R,13R,14S,16R,17S)-17-acetyl-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (8S,9R,13R,14S,16R,17S)-17-acetyl-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-11-one?
The canonical SMILES for (8S,9R,13R,14S,16R,17S)-17-acetyl-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-11-one is CC(=O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=Cc4c(cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c4C)[C@]3(C)C(=O)C[C@]12C.
What is the InChIKey of (8S,9R,13R,14S,16R,17S)-17-acetyl-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-11-one?
The InChIKey is LEDJOWZJXRWFQD-LKSZHYEVSA-N. The full InChI is InChI=1S/C29H38O10/c1-12-14-6-7-19-27(3)9-16(32)21(13(2)31)28(27,4)10-20(33)29(19,5)15(14)8-17(22(12)34)38-26-25(37)24(36)23(35)18(11-30)39-26/h6-8,16,18-19,21,23-26,30,32,34-37H,9-11H2,1-5H3/t16-,18-,19+,21-,23-,24+,25-,26-,27+,28-,29+/m1/s1.
What are the key properties of (8S,9R,13R,14S,16R,17S)-17-acetyl-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-11-one?
(8S,9R,13R,14S,16R,17S)-17-acetyl-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-11-one has a molecular weight of 546.61 g/mol, XLogP of 0.74, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,13R,14S,16R,17S)-17-acetyl-3,16-dihydroxy-4,9,13,14-tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 163001768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).