ethyl 2-[[6-[[(6aR,6bS,8aS,11S,14bS)-11-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-[3,4,5-triacetyloxy-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxyoxane-2-carbonyl]amino]-3-methylbutanoate

C73H111N3O24 — CID 46397435

IUPACethyl 2-[[6-[[(6aR,6bS,8aS,11S,14bS)-11-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-[3,4,5-triacetyloxy-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxyoxane-2-carbonyl]amino]-3-methylbutanoate
SMILESCCOC(=O)C(NC(=O)C1OC(OC2C(OC3CC[C@@]4(C)C(CC[C@]5(C)C4C(=O)C=C4C6C[C@@](C)(C(=O)NC(C(=O)OCC)C(C)C)CC[C@]6(C)CC[C@]45C)C3(C)C)OC(C(=O)NC(C(=O)OCC)C(C)C)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(C)C
InChIInChI=1S/C73H111N3O24/c1-22-89-62(85)48(35(4)5)74-60(83)55-52(93-39(11)78)54(95-41(13)80)58(100-66-57(96-42(14)81)53(94-40(12)79)51(92-38(10)77)56(99-66)61(84)75-49(36(6)7)63(86)90-23-2)65(98-55)97-47-26-27-71(19)46(68(47,15)16)25-28-73(21)59(71)45(82)33-43-44-34-70(18,30-29-69(44,17)31-32-72(43,73)20)67(88)76-50(37(8)9)64(87)91-24-3/h33,35-37,44,46-59,65-66H,22-32,34H2,1-21H3,(H,74,83)(H,75,84)(H,76,88)/t44?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,65?,66?,69-,70+,71+,72-,73-/m1/s1
InChIKeyWAGJCDMGPOWSLM-SWWQPMCSSA-N
MW1414.69 g/mol
LogP6.96
Rot. Bonds24

About ethyl 2-[[6-[[(6aR,6bS,8aS,11S,14bS)-11-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-[3,4,5-triacetyloxy-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxyoxane-2-carbonyl]amino]-3-methylbutanoate

ethyl 2-[[6-[[(6aR,6bS,8aS,11S,14bS)-11-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-[3,4,5-triacetyloxy-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxyoxane-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 46397435) has the molecular formula C73H111N3O24 and a molecular weight of 1414.69 g/mol. Its IUPAC name is ethyl 2-[[6-[[(6aR,6bS,8aS,11S,14bS)-11-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-[3,4,5-triacetyloxy-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxyoxane-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[6-[[(6aR,6bS,8aS,11S,14bS)-11-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-[3,4,5-triacetyloxy-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxyoxane-2-carbonyl]amino]-3-methylbutanoate
PubChem CID46397435
Molecular FormulaC73H111N3O24
Molecular Weight1414.69 g/mol
Exact Mass1413.76
IUPAC Nameethyl 2-[[6-[[(6aR,6bS,8aS,11S,14bS)-11-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-[3,4,5-triacetyloxy-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxyoxane-2-carbonyl]amino]-3-methylbutanoate
SMILESCCOC(=O)C(NC(=O)C1OC(OC2C(OC3CC[C@@]4(C)C(CC[C@]5(C)C4C(=O)C=C4C6C[C@@](C)(C(=O)NC(C(=O)OCC)C(C)C)CC[C@]6(C)CC[C@]45C)C3(C)C)OC(C(=O)NC(C(=O)OCC)C(C)C)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(C)C
InChIInChI=1S/C73H111N3O24/c1-22-89-62(85)48(35(4)5)74-60(83)55-52(93-39(11)78)54(95-41(13)80)58(100-66-57(96-42(14)81)53(94-40(12)79)51(92-38(10)77)56(99-66)61(84)75-49(36(6)7)63(86)90-23-2)65(98-55)97-47-26-27-71(19)46(68(47,15)16)25-28-73(21)59(71)45(82)33-43-44-34-70(18,30-29-69(44,17)31-32-72(43,73)20)67(88)76-50(37(8)9)64(87)91-24-3/h33,35-37,44,46-59,65-66H,22-32,34H2,1-21H3,(H,74,83)(H,75,84)(H,76,88)/t44?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,65?,66?,69-,70+,71+,72-,73-/m1/s1
InChIKeyWAGJCDMGPOWSLM-SWWQPMCSSA-N
XLogP6.96
TPSA351.69 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001414.69
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze ethyl 2-[[6-[[(6aR,6bS,8aS,11S,14bS)-11-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-[3,4,5-triacetyloxy-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxyoxane-2-carbonyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

[5-[2-[[4,4,6a,6b,8a,11,14b-heptamethyl-11-(nonylcarbamoyl)-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-diacetyloxy-6-(nonylcarbamoyl)oxan-3-yl]oxy-2,3-diacetyloxy-6-(nonylcarbamoyl)oxan-4-yl] acetate
CID 3079616
[5-[2-[[4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-diacetyloxy-6-(phenylcarbamoyl)oxan-3-yl]oxy-2,3-diacetyloxy-6-(phenylcarbamoyl)oxan-4-yl] acetate
CID 3079617
methyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxane-2-carboxylate
CID 10582012
methyl (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-methoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-(2,2,2-trichloroacetyl)oxyoxane-2-carboxylate
CID 11766267
methyl (2S)-2-[[(2S,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]-4-methylpentanoate
CID 52953128
2-[[6-[2-[[(6aR,11S,14bS)-11-(1,3-dicarboxypropylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-(1,3-dicarboxypropylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid
CID 51055145
ethyl 2-[[(2S,4aS,6aR,6aS,6bR,10S,14bR)-10-ethyl-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]propanoate
CID 142168449
(2R)-2-[[(2S,3S,4S,5R)-6-[[(6aR,6bS,8aS,11S,14bS)-11-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid
CID 5274670
methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 10373038
(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(pyridine-3-carbonyloxy)oxan-2-yl]oxy-3,4-bis(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
CID 11115902
[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[ethoxy(ethyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 87104712
ethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(2-aminoacetyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 52946676

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[[(6aR,6bS,8aS,11S,14bS)-11-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-[3,4,5-triacetyloxy-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxyoxane-2-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl 2-[[6-[[(6aR,6bS,8aS,11S,14bS)-11-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-[3,4,5-triacetyloxy-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxyoxane-2-carbonyl]amino]-3-methylbutanoate (CID 46397435) is ethyl 2-[[6-[[(6aR,6bS,8aS,11S,14bS)-11-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-[3,4,5-triacetyloxy-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxyoxane-2-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[[6-[[(6aR,6bS,8aS,11S,14bS)-11-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-[3,4,5-triacetyloxy-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxyoxane-2-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[[6-[[(6aR,6bS,8aS,11S,14bS)-11-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-[3,4,5-triacetyloxy-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxyoxane-2-carbonyl]amino]-3-methylbutanoate is CCOC(=O)C(NC(=O)C1OC(OC2C(OC3CC[C@@]4(C)C(CC[C@]5(C)C4C(=O)C=C4C6C[C@@](C)(C(=O)NC(C(=O)OCC)C(C)C)CC[C@]6(C)CC[C@]45C)C3(C)C)OC(C(=O)NC(C(=O)OCC)C(C)C)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)C(C)C.
What is the InChIKey of ethyl 2-[[6-[[(6aR,6bS,8aS,11S,14bS)-11-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-[3,4,5-triacetyloxy-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxyoxane-2-carbonyl]amino]-3-methylbutanoate?
The InChIKey is WAGJCDMGPOWSLM-SWWQPMCSSA-N. The full InChI is InChI=1S/C73H111N3O24/c1-22-89-62(85)48(35(4)5)74-60(83)55-52(93-39(11)78)54(95-41(13)80)58(100-66-57(96-42(14)81)53(94-40(12)79)51(92-38(10)77)56(99-66)61(84)75-49(36(6)7)63(86)90-23-2)65(98-55)97-47-26-27-71(19)46(68(47,15)16)25-28-73(21)59(71)45(82)33-43-44-34-70(18,30-29-69(44,17)31-32-72(43,73)20)67(88)76-50(37(8)9)64(87)91-24-3/h33,35-37,44,46-59,65-66H,22-32,34H2,1-21H3,(H,74,83)(H,75,84)(H,76,88)/t44?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,65?,66?,69-,70+,71+,72-,73-/m1/s1.
What are the key properties of ethyl 2-[[6-[[(6aR,6bS,8aS,11S,14bS)-11-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-[3,4,5-triacetyloxy-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxyoxane-2-carbonyl]amino]-3-methylbutanoate?
ethyl 2-[[6-[[(6aR,6bS,8aS,11S,14bS)-11-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-[3,4,5-triacetyloxy-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxyoxane-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 1414.69 g/mol, XLogP of 6.96, 24 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[[(6aR,6bS,8aS,11S,14bS)-11-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-diacetyloxy-5-[3,4,5-triacetyloxy-6-[(1-ethoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl]oxyoxane-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 46397435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).