[2-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate

C57H89NO16 — CID 101274331

IUPAC[2-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate
SMILESCC(=O)NC1C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)(OC(C)=O)C1OCC(OC(C)=O)C(OC(C)=O)C(CC[C@@H](C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12)OC(C)=O
InChIInChI=1S/C57H89NO16/c1-31(40-21-26-53(12)41(40)22-27-55(14)45(53)19-20-46-54(13)25-16-24-52(10,11)44(54)23-28-56(46,55)15)17-18-42(69-34(4)61)48(71-36(6)63)43(70-35(5)62)29-67-50-47(58-32(2)59)49(72-37(7)64)51(73-38(8)65)57(50,74-39(9)66)30-68-33(3)60/h31,40-51H,16-30H2,1-15H3,(H,58,59)/t31-,40-,41+,42?,43?,44+,45-,46-,47?,48?,49?,50?,51?,53+,54+,55-,56-,57?/m1/s1
InChIKeyGHMVBKQSXFEZAN-AFEDSWHRSA-N
MW1044.33 g/mol
LogP8.32
Rot. Bonds18

About [2-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate

[2-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate (PubChem CID 101274331) has the molecular formula C57H89NO16 and a molecular weight of 1044.33 g/mol. Its IUPAC name is [2-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate.

Molecular Properties

Compound Name[2-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate
PubChem CID101274331
Molecular FormulaC57H89NO16
Molecular Weight1044.33 g/mol
Exact Mass1043.62
IUPAC Name[2-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate
SMILESCC(=O)NC1C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)(OC(C)=O)C1OCC(OC(C)=O)C(OC(C)=O)C(CC[C@@H](C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12)OC(C)=O
InChIInChI=1S/C57H89NO16/c1-31(40-21-26-53(12)41(40)22-27-55(14)45(53)19-20-46-54(13)25-16-24-52(10,11)44(54)23-28-56(46,55)15)17-18-42(69-34(4)61)48(71-36(6)63)43(70-35(5)62)29-67-50-47(58-32(2)59)49(72-37(7)64)51(73-38(8)65)57(50,74-39(9)66)30-68-33(3)60/h31,40-51H,16-30H2,1-15H3,(H,58,59)/t31-,40-,41+,42?,43?,44+,45-,46-,47?,48?,49?,50?,51?,53+,54+,55-,56-,57?/m1/s1
InChIKeyGHMVBKQSXFEZAN-AFEDSWHRSA-N
XLogP8.32
TPSA222.43 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.33
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [2-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate with MolForge

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Related Compounds

[2-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4,5-tetraacetyloxyoctoxy]-3-acetamido-4,5,6-triacetyloxy-1-hydroxycyclohexyl]methyl acetate
CID 101274328
[(1R,3S,4S,5R,8S)-3-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-4-acetyloxy-7-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
CID 101274327
7-(5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl)octan-2-one
CID 162986264
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl] acetate
CID 15819211
7-[(3R,5aR,5bR,11aS,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-aminooctane-2,3,4-triol
CID 177394569
(3S,13bS)-3-[(2R)-heptan-2-yl]-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene
CID 11972559
[(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate
CID 162980794
(1S)-1-[(3S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]ethanol
CID 162886784
(2R,3R,4S)-5-[3-[(5aR,5bR,11aS,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]butyl]oxolane-2,3,4-triol
CID 90658568
7-[(5aR,5bR,11aS,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-[(1S,2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-2-(hydroxymethyl)cyclopentyl]oxyoctane-2,3,4,5-tetrol
CID 42608315
2-[13b-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-1-ol
CID 162878447
[(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate
CID 162872022

Frequently Asked Questions

What is the IUPAC name of [2-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate?
The IUPAC name of [2-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate (CID 101274331) is [2-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate.
What is the SMILES notation for [2-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate?
The canonical SMILES for [2-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate is CC(=O)NC1C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)(OC(C)=O)C1OCC(OC(C)=O)C(OC(C)=O)C(CC[C@@H](C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12)OC(C)=O.
What is the InChIKey of [2-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate?
The InChIKey is GHMVBKQSXFEZAN-AFEDSWHRSA-N. The full InChI is InChI=1S/C57H89NO16/c1-31(40-21-26-53(12)41(40)22-27-55(14)45(53)19-20-46-54(13)25-16-24-52(10,11)44(54)23-28-56(46,55)15)17-18-42(69-34(4)61)48(71-36(6)63)43(70-35(5)62)29-67-50-47(58-32(2)59)49(72-37(7)64)51(73-38(8)65)57(50,74-39(9)66)30-68-33(3)60/h31,40-51H,16-30H2,1-15H3,(H,58,59)/t31-,40-,41+,42?,43?,44+,45-,46-,47?,48?,49?,50?,51?,53+,54+,55-,56-,57?/m1/s1.
What are the key properties of [2-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate?
[2-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate has a molecular weight of 1044.33 g/mol, XLogP of 8.32, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-triacetyloxyoctoxy]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate is sourced from PubChem (CID 101274331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).