[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

C60H93NO19 — CID 101274328

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]-2,3,4,5-tetraacetyloxyoctoxy]-3-acetamido-4,5,6-triacetyloxy-1-hydroxycyclohexyl]methyl acetate
SMILESCC(=O)NC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(O)(COC(C)=O)C1OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C[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/C60H93NO19/c1-31(41-20-25-56(13)42(41)21-26-58(15)46(56)18-19-47-57(14)24-17-23-55(11,12)45(57)22-27-59(47,58)16)28-43(74-34(4)64)49(76-36(6)66)50(77-37(7)67)44(75-35(5)65)29-72-53-48(61-32(2)62)51(78-38(8)68)52(79-39(9)69)54(80-40(10)70)60(53,71)30-73-33(3)63/h31,41-54,71H,17-30H2,1-16H3,(H,61,62)/t31-,41-,42+,43?,44?,45+,46-,47-,48?,49?,50?,51?,52?,53?,54?,56+,57+,58-,59-,60?/m1/s1
InChIKeyYWPSLQJYKOEGIK-BOVYCQRUSA-N
MW1132.39 g/mol
LogP7.22
Rot. Bonds19

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]-2,3,4,5-tetraacetyloxyoctoxy]-3-acetamido-4,5,6-triacetyloxy-1-hydroxycyclohexyl]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]-2,3,4,5-tetraacetyloxyoctoxy]-3-acetamido-4,5,6-triacetyloxy-1-hydroxycyclohexyl]methyl acetate (PubChem CID 101274328) has the molecular formula C60H93NO19 and a molecular weight of 1132.39 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]-2,3,4,5-tetraacetyloxyoctoxy]-3-acetamido-4,5,6-triacetyloxy-1-hydroxycyclohexyl]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]-2,3,4,5-tetraacetyloxyoctoxy]-3-acetamido-4,5,6-triacetyloxy-1-hydroxycyclohexyl]methyl acetate
PubChem CID101274328
Molecular FormulaC60H93NO19
Molecular Weight1132.39 g/mol
Exact Mass1131.63
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]-2,3,4,5-tetraacetyloxyoctoxy]-3-acetamido-4,5,6-triacetyloxy-1-hydroxycyclohexyl]methyl acetate
SMILESCC(=O)NC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(O)(COC(C)=O)C1OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C[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/C60H93NO19/c1-31(41-20-25-56(13)42(41)21-26-58(15)46(56)18-19-47-57(14)24-17-23-55(11,12)45(57)22-27-59(47,58)16)28-43(74-34(4)64)49(76-36(6)66)50(77-37(7)67)44(75-35(5)65)29-72-53-48(61-32(2)62)51(78-38(8)68)52(79-39(9)69)54(80-40(10)70)60(53,71)30-73-33(3)63/h31,41-54,71H,17-30H2,1-16H3,(H,61,62)/t31-,41-,42+,43?,44?,45+,46-,47-,48?,49?,50?,51?,52?,53?,54?,56+,57+,58-,59-,60?/m1/s1
InChIKeyYWPSLQJYKOEGIK-BOVYCQRUSA-N
XLogP7.22
TPSA268.96 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.39
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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]-2,3,4,5-tetraacetyloxyoctoxy]-3-acetamido-4,5,6-triacetyloxy-1-hydroxycyclohexyl]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-triacetyloxyoctoxy]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate
CID 101274331
[(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-[(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
[(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-(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
(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
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
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
[(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,2S,3R,4S,5S)-2-acetamido-3,4,5-triacetyloxy-1-hydroxycyclopentyl]methyl acetate
CID 10362888
(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

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]-2,3,4,5-tetraacetyloxyoctoxy]-3-acetamido-4,5,6-triacetyloxy-1-hydroxycyclohexyl]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]-2,3,4,5-tetraacetyloxyoctoxy]-3-acetamido-4,5,6-triacetyloxy-1-hydroxycyclohexyl]methyl acetate (CID 101274328) 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]-2,3,4,5-tetraacetyloxyoctoxy]-3-acetamido-4,5,6-triacetyloxy-1-hydroxycyclohexyl]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]-2,3,4,5-tetraacetyloxyoctoxy]-3-acetamido-4,5,6-triacetyloxy-1-hydroxycyclohexyl]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]-2,3,4,5-tetraacetyloxyoctoxy]-3-acetamido-4,5,6-triacetyloxy-1-hydroxycyclohexyl]methyl acetate is CC(=O)NC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(O)(COC(C)=O)C1OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C[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]-2,3,4,5-tetraacetyloxyoctoxy]-3-acetamido-4,5,6-triacetyloxy-1-hydroxycyclohexyl]methyl acetate?
The InChIKey is YWPSLQJYKOEGIK-BOVYCQRUSA-N. The full InChI is InChI=1S/C60H93NO19/c1-31(41-20-25-56(13)42(41)21-26-58(15)46(56)18-19-47-57(14)24-17-23-55(11,12)45(57)22-27-59(47,58)16)28-43(74-34(4)64)49(76-36(6)66)50(77-37(7)67)44(75-35(5)65)29-72-53-48(61-32(2)62)51(78-38(8)68)52(79-39(9)69)54(80-40(10)70)60(53,71)30-73-33(3)63/h31,41-54,71H,17-30H2,1-16H3,(H,61,62)/t31-,41-,42+,43?,44?,45+,46-,47-,48?,49?,50?,51?,52?,53?,54?,56+,57+,58-,59-,60?/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]-2,3,4,5-tetraacetyloxyoctoxy]-3-acetamido-4,5,6-triacetyloxy-1-hydroxycyclohexyl]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]-2,3,4,5-tetraacetyloxyoctoxy]-3-acetamido-4,5,6-triacetyloxy-1-hydroxycyclohexyl]methyl acetate has a molecular weight of 1132.39 g/mol, XLogP of 7.22, 19 rotatable bonds, 2 hydrogen bond donors, and 19 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]-2,3,4,5-tetraacetyloxyoctoxy]-3-acetamido-4,5,6-triacetyloxy-1-hydroxycyclohexyl]methyl acetate is sourced from PubChem (CID 101274328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).