[(6R)-6-[(2S,3R,8S,9R,10R,13R,14S,16S,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate

C38H60O13 — CID 163023761

IUPAC[(6R)-6-[(2S,3R,8S,9R,10R,13R,14S,16S,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C38H60O13/c1-18(40)51-33(2,3)13-12-25(43)38(9,48)30-22(42)15-35(6)24-11-10-19-20(37(24,8)26(44)16-36(30,35)7)14-21(41)31(34(19,4)5)50-32-29(47)28(46)27(45)23(17-39)49-32/h10,20-24,27-32,39,41-42,45-48H,11-17H2,1-9H3/t20-,21+,22+,23-,24+,27-,28+,29-,30+,31+,32+,35+,36-,37+,38+/m1/s1
InChIKeyNRRXDXZXLJSBPH-DIGDTYDKSA-N
MW724.88 g/mol
LogP1.34
Rot. Bonds9

About [(6R)-6-[(2S,3R,8S,9R,10R,13R,14S,16S,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate

[(6R)-6-[(2S,3R,8S,9R,10R,13R,14S,16S,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate (PubChem CID 163023761) has the molecular formula C38H60O13 and a molecular weight of 724.88 g/mol. Its IUPAC name is [(6R)-6-[(2S,3R,8S,9R,10R,13R,14S,16S,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate.

Molecular Properties

Compound Name[(6R)-6-[(2S,3R,8S,9R,10R,13R,14S,16S,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
PubChem CID163023761
Molecular FormulaC38H60O13
Molecular Weight724.88 g/mol
Exact Mass724.40
IUPAC Name[(6R)-6-[(2S,3R,8S,9R,10R,13R,14S,16S,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIInChI=1S/C38H60O13/c1-18(40)51-33(2,3)13-12-25(43)38(9,48)30-22(42)15-35(6)24-11-10-19-20(37(24,8)26(44)16-36(30,35)7)14-21(41)31(34(19,4)5)50-32-29(47)28(46)27(45)23(17-39)49-32/h10,20-24,27-32,39,41-42,45-48H,11-17H2,1-9H3/t20-,21+,22+,23-,24+,27-,28+,29-,30+,31+,32+,35+,36-,37+,38+/m1/s1
InChIKeyNRRXDXZXLJSBPH-DIGDTYDKSA-N
XLogP1.34
TPSA220.51 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.88
LogP ≤ 51.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(6R)-6-[(2S,3R,8S,9R,10R,13R,14S,16S,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate with MolForge

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Related Compounds

[(6R)-6-[(2S,3S,8R,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
CID 162924140
17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 23900089
[6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
CID 25050442
[(6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
CID 14354067
[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-bis[(2-methoxyacetyl)oxy]-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-methoxyacetate
CID 71561280
(2S,3R,8R,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 162970705
[(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
CID 123511778
(8S,9R,10R,13R,14S,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
CID 102276757
2-[(2R,3S,3aR,5aR,6S,9aS,9bR)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid
CID 124870863
[(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
(3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
CID 71543526
(3R,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 162888986

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[(2S,3R,8S,9R,10R,13R,14S,16S,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate?
The IUPAC name of [(6R)-6-[(2S,3R,8S,9R,10R,13R,14S,16S,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate (CID 163023761) is [(6R)-6-[(2S,3R,8S,9R,10R,13R,14S,16S,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate.
What is the SMILES notation for [(6R)-6-[(2S,3R,8S,9R,10R,13R,14S,16S,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate?
The canonical SMILES for [(6R)-6-[(2S,3R,8S,9R,10R,13R,14S,16S,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate is CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C.
What is the InChIKey of [(6R)-6-[(2S,3R,8S,9R,10R,13R,14S,16S,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate?
The InChIKey is NRRXDXZXLJSBPH-DIGDTYDKSA-N. The full InChI is InChI=1S/C38H60O13/c1-18(40)51-33(2,3)13-12-25(43)38(9,48)30-22(42)15-35(6)24-11-10-19-20(37(24,8)26(44)16-36(30,35)7)14-21(41)31(34(19,4)5)50-32-29(47)28(46)27(45)23(17-39)49-32/h10,20-24,27-32,39,41-42,45-48H,11-17H2,1-9H3/t20-,21+,22+,23-,24+,27-,28+,29-,30+,31+,32+,35+,36-,37+,38+/m1/s1.
What are the key properties of [(6R)-6-[(2S,3R,8S,9R,10R,13R,14S,16S,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate?
[(6R)-6-[(2S,3R,8S,9R,10R,13R,14S,16S,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate has a molecular weight of 724.88 g/mol, XLogP of 1.34, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-[(2S,3R,8S,9R,10R,13R,14S,16S,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate is sourced from PubChem (CID 163023761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).