[(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

C51H78O14 — CID 101274327

IUPAC[(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
SMILESCC(=O)OC(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)C(OC(C)=O)C(CO[C@H]1O[C@H]2C(=O)O[C@@H]([C@@H]1OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O
InChIInChI=1S/C51H78O14/c1-27(33-18-23-48(9)34(33)19-24-50(11)38(48)16-17-39-49(10)22-13-21-47(7,8)37(49)20-25-51(39,50)12)14-15-35(59-28(2)52)40(61-30(4)54)36(60-29(3)53)26-58-46-44(63-32(6)56)42-41(62-31(5)55)43(65-46)45(57)64-42/h27,33-44,46H,13-26H2,1-12H3/t27-,33-,34+,35?,36?,37+,38-,39-,40?,41+,42-,43-,44+,46+,48+,49+,50-,51-/m1/s1
InChIKeyPTELDSMSSAWJNC-MJBKUOIBSA-N
MW915.17 g/mol
LogP8.22
Rot. Bonds14

About [(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

[(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 (PubChem CID 101274327) has the molecular formula C51H78O14 and a molecular weight of 915.17 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101274327
Molecular FormulaC51H78O14
Molecular Weight915.17 g/mol
Exact Mass914.54
IUPAC Name[(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
SMILESCC(=O)OC(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)C(OC(C)=O)C(CO[C@H]1O[C@H]2C(=O)O[C@@H]([C@@H]1OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O
InChIInChI=1S/C51H78O14/c1-27(33-18-23-48(9)34(33)19-24-50(11)38(48)16-17-39-49(10)22-13-21-47(7,8)37(49)20-25-51(39,50)12)14-15-35(59-28(2)52)40(61-30(4)54)36(60-29(3)53)26-58-46-44(63-32(6)56)42-41(62-31(5)55)43(65-46)45(57)64-42/h27,33-44,46H,13-26H2,1-12H3/t27-,33-,34+,35?,36?,37+,38-,39-,40?,41+,42-,43-,44+,46+,48+,49+,50-,51-/m1/s1
InChIKeyPTELDSMSSAWJNC-MJBKUOIBSA-N
XLogP8.22
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.17
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(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 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-triacetyloxyoctoxy]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate
CID 101274331
[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
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
(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
(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
[(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
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
(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
[(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,4S,9S,10R,13R,16R,18R,19R)-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate
CID 162926171
[(1S,4S,9S,10R,13S,18R,19R)-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate
CID 101156195

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC(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)C(OC(C)=O)C(CO[C@H]1O[C@H]2C(=O)O[C@@H]([C@@H]1OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is PTELDSMSSAWJNC-MJBKUOIBSA-N. The full InChI is InChI=1S/C51H78O14/c1-27(33-18-23-48(9)34(33)19-24-50(11)38(48)16-17-39-49(10)22-13-21-47(7,8)37(49)20-25-51(39,50)12)14-15-35(59-28(2)52)40(61-30(4)54)36(60-29(3)53)26-58-46-44(63-32(6)56)42-41(62-31(5)55)43(65-46)45(57)64-42/h27,33-44,46H,13-26H2,1-12H3/t27-,33-,34+,35?,36?,37+,38-,39-,40?,41+,42-,43-,44+,46+,48+,49+,50-,51-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 915.17 g/mol, XLogP of 8.22, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101274327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).