[(6R,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate

C30H40O9 — CID 101403754

IUPAC[(6R,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC=CC(=O)[C@@]43C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1C=C(C)C(C)C(=O)O1
InChIInChI=1S/C30H40O9/c1-16-13-24(39-25(34)17(16)2)27(5,35)30(37)12-11-29(36)21-14-22(32)20-7-6-8-23(33)26(20,4)19(21)9-10-28(29,30)15-38-18(3)31/h6-8,13,17,19,21-22,24,32,35-37H,9-12,14-15H2,1-5H3/t17?,19-,21+,22+,24+,26+,27-,28+,29+,30+/m0/s1
InChIKeyHYUKJAUAMGVMNC-QPKSFAHESA-N
MW544.64 g/mol
LogP1.91
Rot. Bonds4

About [(6R,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate

[(6R,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate (PubChem CID 101403754) has the molecular formula C30H40O9 and a molecular weight of 544.64 g/mol. Its IUPAC name is [(6R,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate.

Molecular Properties

Compound Name[(6R,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
PubChem CID101403754
Molecular FormulaC30H40O9
Molecular Weight544.64 g/mol
Exact Mass544.27
IUPAC Name[(6R,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC=CC(=O)[C@@]43C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1C=C(C)C(C)C(=O)O1
InChIInChI=1S/C30H40O9/c1-16-13-24(39-25(34)17(16)2)27(5,35)30(37)12-11-29(36)21-14-22(32)20-7-6-8-23(33)26(20,4)19(21)9-10-28(29,30)15-38-18(3)31/h6-8,13,17,19,21-22,24,32,35-37H,9-12,14-15H2,1-5H3/t17?,19-,21+,22+,24+,26+,27-,28+,29+,30+/m0/s1
InChIKeyHYUKJAUAMGVMNC-QPKSFAHESA-N
XLogP1.91
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(6R,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate with MolForge

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Related Compounds

[(8R,9S,10R,13R,14R,17R)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 101403755
[(4S,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,14,17-trihydroxy-10-methyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 164621704
2-[1-hydroxy-1-(6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 14860927
[(8R,9S,10R,13R,14R,17S)-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-2,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 137490811
[(1S,2R,7R,9S,11R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
CID 164620664
[(1S,2R,6S,7S,9R,11R,12R,15S,16R)-6-acetyloxy-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
CID 153341805
[(2R)-2-[(1S)-1-[(6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
CID 23253884
[(8R,9S,10R,13R,14R,15S,17S)-15-acetyloxy-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 137490857
(1S,3S,4R,10R,12S,13S,15S,16R,17R,18S,20R)-18-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-10,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.11,15.03,12.04,9.016,20]henicosa-6,8-dien-5-one
CID 162972978
[(5R,6R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 11844624
[(1S,2R)-1,2-dihydroxy-5-oxocyclopent-3-en-1-yl]methyl acetate
CID 10397526
[(2R,6R,7S,9R,12R,15S,16S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] acetate
CID 140961682

Frequently Asked Questions

What is the IUPAC name of [(6R,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
The IUPAC name of [(6R,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate (CID 101403754) is [(6R,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate.
What is the SMILES notation for [(6R,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
The canonical SMILES for [(6R,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate is CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC=CC(=O)[C@@]43C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1C=C(C)C(C)C(=O)O1.
What is the InChIKey of [(6R,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
The InChIKey is HYUKJAUAMGVMNC-QPKSFAHESA-N. The full InChI is InChI=1S/C30H40O9/c1-16-13-24(39-25(34)17(16)2)27(5,35)30(37)12-11-29(36)21-14-22(32)20-7-6-8-23(33)26(20,4)19(21)9-10-28(29,30)15-38-18(3)31/h6-8,13,17,19,21-22,24,32,35-37H,9-12,14-15H2,1-5H3/t17?,19-,21+,22+,24+,26+,27-,28+,29+,30+/m0/s1.
What are the key properties of [(6R,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
[(6R,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate has a molecular weight of 544.64 g/mol, XLogP of 1.91, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate is sourced from PubChem (CID 101403754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).