(3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid

C39H60O11 — CID 163082904

IUPAC(3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid
SMILESCC(=O)O[C@H]1O[C@H](C(C)(C)O)CC[C@@H]1[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)[C@@](C)(O)CC(=O)O)[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C39H60O11/c1-21(40)47-31-27(49-33(44)39(10,46)20-30(42)43)19-36(7)25-16-18-37(8)24(15-17-38(37,9)26(25)12-13-28(36)34(31,3)4)23-11-14-29(35(5,6)45)50-32(23)48-22(2)41/h23-24,27-29,31-32,45-46H,11-20H2,1-10H3,(H,42,43)/t23-,24-,27-,28+,29+,31+,32+,36-,37-,38+,39+/m1/s1
InChIKeyBGFUQWFRECLECU-OYYUEUNCSA-N
MW704.90 g/mol
LogP5.87
Rot. Bonds8

About (3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid

(3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid (PubChem CID 163082904) has the molecular formula C39H60O11 and a molecular weight of 704.90 g/mol. Its IUPAC name is (3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid
PubChem CID163082904
Molecular FormulaC39H60O11
Molecular Weight704.90 g/mol
Exact Mass704.41
IUPAC Name(3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid
SMILESCC(=O)O[C@H]1O[C@H](C(C)(C)O)CC[C@@H]1[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)[C@@](C)(O)CC(=O)O)[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C39H60O11/c1-21(40)47-31-27(49-33(44)39(10,46)20-30(42)43)19-36(7)25-16-18-37(8)24(15-17-38(37,9)26(25)12-13-28(36)34(31,3)4)23-11-14-29(35(5,6)45)50-32(23)48-22(2)41/h23-24,27-29,31-32,45-46H,11-20H2,1-10H3,(H,42,43)/t23-,24-,27-,28+,29+,31+,32+,36-,37-,38+,39+/m1/s1
InChIKeyBGFUQWFRECLECU-OYYUEUNCSA-N
XLogP5.87
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.90
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid with MolForge

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Related Compounds

5-[[(10S,13R,14S)-3-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 22210215
5-[[3-acetyloxy-17-(7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 162969587
[3-methyl-2-oxo-8-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-1,6-dioxaspiro[4.4]non-3-en-7-yl] acetate
CID 163023603
[(3S,5R,10S,13R,14R)-17-(5,6-dihydroxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 72549109
(2S)-2-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 169088838
[(3S,10S,13R,14R,17R)-17-[(2S)-3-acetyloxy-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 155377116
4-[(10S,13R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 42648513
(1S,2R,4aS,6aR,8R,9R,10aS,12aS)-9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-3-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6,6a,8,9,10,11,12-decahydrochrysene-1-carboxylic acid
CID 10078394
[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169088790
[17-(5,6-dimethylheptan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 523631
[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-oxobutan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10950014
[(3R,5S,10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-(2-oxo-6-propan-2-ylpyran-3-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124937188

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid (CID 163082904) is (3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid is CC(=O)O[C@H]1O[C@H](C(C)(C)O)CC[C@@H]1[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)[C@@](C)(O)CC(=O)O)[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3.
What is the InChIKey of (3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid?
The InChIKey is BGFUQWFRECLECU-OYYUEUNCSA-N. The full InChI is InChI=1S/C39H60O11/c1-21(40)47-31-27(49-33(44)39(10,46)20-30(42)43)19-36(7)25-16-18-37(8)24(15-17-38(37,9)26(25)12-13-28(36)34(31,3)4)23-11-14-29(35(5,6)45)50-32(23)48-22(2)41/h23-24,27-29,31-32,45-46H,11-20H2,1-10H3,(H,42,43)/t23-,24-,27-,28+,29+,31+,32+,36-,37-,38+,39+/m1/s1.
What are the key properties of (3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid?
(3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid has a molecular weight of 704.90 g/mol, XLogP of 5.87, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2R,3R,5R,10S,13R,14R,17R)-3-acetyloxy-17-[(2R,3R,6S)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 163082904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).