[(2R,3S,4S,5R,6S)-6-[[(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C47H64O19 — CID 90472007

IUPAC[(2R,3S,4S,5R,6S)-6-[[(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC2=CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(C(C)=O)=CC[C@@H]43)C2)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C47H64O19/c1-22(48)33-13-14-34-32-12-11-30-19-31(15-17-46(30,9)35(32)16-18-47(33,34)10)63-44-43(41(61-28(7)54)39(59-26(5)52)36(64-44)20-56-23(2)49)66-45-42(62-29(8)55)40(60-27(6)53)38(58-25(4)51)37(65-45)21-57-24(3)50/h13,15,30,32,34-45H,11-12,14,16-21H2,1-10H3/t30-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45+,46+,47-/m1/s1
InChIKeyZLOXDDDXHSFICB-DBGIQETFSA-N
MW933.01 g/mol
LogP4.28
Rot. Bonds14

About [(2R,3S,4S,5R,6S)-6-[[(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-6-[[(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 90472007) has the molecular formula C47H64O19 and a molecular weight of 933.01 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[[(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[[(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID90472007
Molecular FormulaC47H64O19
Molecular Weight933.01 g/mol
Exact Mass932.40
IUPAC Name[(2R,3S,4S,5R,6S)-6-[[(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC2=CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(C(C)=O)=CC[C@@H]43)C2)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C47H64O19/c1-22(48)33-13-14-34-32-12-11-30-19-31(15-17-46(30,9)35(32)16-18-47(33,34)10)63-44-43(41(61-28(7)54)39(59-26(5)52)36(64-44)20-56-23(2)49)66-45-42(62-29(8)55)40(60-27(6)53)38(58-25(4)51)37(65-45)21-57-24(3)50/h13,15,30,32,34-45H,11-12,14,16-21H2,1-10H3/t30-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45+,46+,47-/m1/s1
InChIKeyZLOXDDDXHSFICB-DBGIQETFSA-N
XLogP4.28
TPSA238.09 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.01
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-6-[[(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(3S,5S,10S,13S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 59006293
[(3R,4S,5R)-3,4,5-triacetyloxy-6-[[(5S,9S,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
CID 45050661
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
CID 163091563
[(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 162870877
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
CID 70378924
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
CID 11093770
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(Z)-[(5R,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-ylidene]methoxy]oxan-2-yl]methyl acetate
CID 125124747
ethyl (E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoate
CID 10372590
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 101147891
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 170902589
[(3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 176624626
[(2R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 21039540

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[[(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[[(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 90472007) is [(2R,3S,4S,5R,6S)-6-[[(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[[(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[[(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC2=CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(C(C)=O)=CC[C@@H]43)C2)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[[(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is ZLOXDDDXHSFICB-DBGIQETFSA-N. The full InChI is InChI=1S/C47H64O19/c1-22(48)33-13-14-34-32-12-11-30-19-31(15-17-46(30,9)35(32)16-18-47(33,34)10)63-44-43(41(61-28(7)54)39(59-26(5)52)36(64-44)20-56-23(2)49)66-45-42(62-29(8)55)40(60-27(6)53)38(58-25(4)51)37(65-45)21-57-24(3)50/h13,15,30,32,34-45H,11-12,14,16-21H2,1-10H3/t30-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45+,46+,47-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[[(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-6-[[(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 933.01 g/mol, XLogP of 4.28, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[[(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 90472007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).