[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

C79H129N3O18 — CID 3079616

IUPAC[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
SMILESCCCCCCCCCNC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3C(=O)C=C3C5CC(C)(C(=O)NCCCCCCCCC)CCC5(C)CCC34C)C2(C)C)C(OC2C(C(=O)NCCCCCCCCC)OC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C79H129N3O18/c1-16-19-22-25-28-31-34-45-80-69(89)64-60(92-50(4)83)62(93-51(5)84)67(98-61-63(94-52(6)85)66(95-53(7)86)71(96-54(8)87)99-65(61)70(90)81-46-35-32-29-26-23-20-17-2)72(100-64)97-59-38-39-77(13)58(74(59,9)10)37-40-79(15)68(77)57(88)48-55-56-49-76(12,42-41-75(56,11)43-44-78(55,79)14)73(91)82-47-36-33-30-27-24-21-18-3/h48,56,58-68,71-72H,16-47,49H2,1-15H3,(H,80,89)(H,81,90)(H,82,91)
InChIKeySCRAMIBBKKQJPT-UHFFFAOYSA-N
MW1408.90 g/mol
LogP13.45
Rot. Bonds36

About [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

[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 (PubChem CID 3079616) has the molecular formula C79H129N3O18 and a molecular weight of 1408.90 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID3079616
Molecular FormulaC79H129N3O18
Molecular Weight1408.90 g/mol
Exact Mass1407.93
IUPAC Name[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
SMILESCCCCCCCCCNC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3C(=O)C=C3C5CC(C)(C(=O)NCCCCCCCCC)CCC5(C)CCC34C)C2(C)C)C(OC2C(C(=O)NCCCCCCCCC)OC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C79H129N3O18/c1-16-19-22-25-28-31-34-45-80-69(89)64-60(92-50(4)83)62(93-51(5)84)67(98-61-63(94-52(6)85)66(95-53(7)86)71(96-54(8)87)99-65(61)70(90)81-46-35-32-29-26-23-20-17-2)72(100-64)97-59-38-39-77(13)58(74(59,9)10)37-40-79(15)68(77)57(88)48-55-56-49-76(12,42-41-75(56,11)43-44-78(55,79)14)73(91)82-47-36-33-30-27-24-21-18-3/h48,56,58-68,71-72H,16-47,49H2,1-15H3,(H,80,89)(H,81,90)(H,82,91)
InChIKeySCRAMIBBKKQJPT-UHFFFAOYSA-N
XLogP13.45
TPSA272.79 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001408.90
LogP ≤ 513.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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,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 3-[9-[[(2S,4aS,6aR,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]nonanoylamino]propanoate
CID 15427780
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
potassium 2-[[(2S,4aS,6aR,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]ethanesulfonate
CID 71677478
[(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-(benzylcarbamoyl)-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 129449318
[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bS)-11-(benzylcarbamoyl)-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 94855516
[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-(benzylcarbamoyl)-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 94855514
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
butyl 6-[6-butoxycarbonyl-2-[(11-butoxycarbonyl-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]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 75192480
butyl (2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-2-[[(3R,4aS,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-butoxycarbonyl-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-butoxycarbonyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 129448101
(2S,4aS,6aS,6aS,6bR,8aR,10S,12aS,14bS)-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-carboxylic acid
CID 40884570

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCCNC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3C(=O)C=C3C5CC(C)(C(=O)NCCCCCCCCC)CCC5(C)CCC34C)C2(C)C)C(OC2C(C(=O)NCCCCCCCCC)OC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [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?
The InChIKey is SCRAMIBBKKQJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H129N3O18/c1-16-19-22-25-28-31-34-45-80-69(89)64-60(92-50(4)83)62(93-51(5)84)67(98-61-63(94-52(6)85)66(95-53(7)86)71(96-54(8)87)99-65(61)70(90)81-46-35-32-29-26-23-20-17-2)72(100-64)97-59-38-39-77(13)58(74(59,9)10)37-40-79(15)68(77)57(88)48-55-56-49-76(12,42-41-75(56,11)43-44-78(55,79)14)73(91)82-47-36-33-30-27-24-21-18-3/h48,56,58-68,71-72H,16-47,49H2,1-15H3,(H,80,89)(H,81,90)(H,82,91).
What are the key properties of [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?
[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 has a molecular weight of 1408.90 g/mol, XLogP of 13.45, 36 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 3079616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).