[3-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate

C70H103NO18 — CID 90914676

IUPAC[3-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C70H103NO18/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-57(75)85-46-49(88-59(77)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)47-86-58(76)41-40-56(74)71-52-42-60(87-48(3)65(52)78)89-54-44-70(83,55(73)45-72)43-51-62(54)69(82)64-63(67(51)80)66(79)50-36-35-37-53(84-4)61(50)68(64)81/h19-22,35-37,48-49,52,54,60,65,72,78,80,82-83H,5-18,23-34,38-47H2,1-4H3,(H,71,74)/t48-,49?,52-,54-,60-,65+,70-/m0/s1
InChIKeyVRHMRXNDIAWSKS-BNFFLFFOSA-N
MW1246.58 g/mol
LogP12.01
Rot. Bonds44

About [3-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate

[3-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate (PubChem CID 90914676) has the molecular formula C70H103NO18 and a molecular weight of 1246.58 g/mol. Its IUPAC name is [3-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate.

Molecular Properties

Compound Name[3-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
PubChem CID90914676
Molecular FormulaC70H103NO18
Molecular Weight1246.58 g/mol
Exact Mass1245.72
IUPAC Name[3-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C70H103NO18/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-57(75)85-46-49(88-59(77)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)47-86-58(76)41-40-56(74)71-52-42-60(87-48(3)65(52)78)89-54-44-70(83,55(73)45-72)43-51-62(54)69(82)64-63(67(51)80)66(79)50-36-35-37-53(84-4)61(50)68(64)81/h19-22,35-37,48-49,52,54,60,65,72,78,80,82-83H,5-18,23-34,38-47H2,1-4H3,(H,71,74)/t48-,49?,52-,54-,60-,65+,70-/m0/s1
InChIKeyVRHMRXNDIAWSKS-BNFFLFFOSA-N
XLogP12.01
TPSA288.05 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds44
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001246.58
LogP ≤ 512.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate with MolForge

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Related Compounds

N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-4-oxopentanamide
CID 71695794
(Z)-N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]octadec-9-enamide
CID 46205397
[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino] octane-1-sulfonate
CID 87122292
[2-[2-[(2R,4S)-4-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-2-oxoethyl] octadecanoate
CID 99656250
2-azido-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
CID 164841755
[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 11286088
8-[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]ethyldisulfanyl]-2,2-dimethyloctanoic acid
CID 153020676
[2-oxo-2-[(4S)-2,5,12-trihydroxy-4-(5-hydroxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(4-oxopentanoylamino)acetate
CID 90131447
3-[[(2R,3R,6S)-3-hydroxy-2-methyl-6-[[(1R,3R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-6-(2,2,6,6-tetramethylpiperidin-1-yl)oxyhexanoic acid
CID 168937534
1-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-3-(4-hydroxyphenyl)urea
CID 69440697
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
CID 66593907
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 87815462

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate?
The IUPAC name of [3-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate (CID 90914676) is [3-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate.
What is the SMILES notation for [3-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate?
The canonical SMILES for [3-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)OC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of [3-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate?
The InChIKey is VRHMRXNDIAWSKS-BNFFLFFOSA-N. The full InChI is InChI=1S/C70H103NO18/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-57(75)85-46-49(88-59(77)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)47-86-58(76)41-40-56(74)71-52-42-60(87-48(3)65(52)78)89-54-44-70(83,55(73)45-72)43-51-62(54)69(82)64-63(67(51)80)66(79)50-36-35-37-53(84-4)61(50)68(64)81/h19-22,35-37,48-49,52,54,60,65,72,78,80,82-83H,5-18,23-34,38-47H2,1-4H3,(H,71,74)/t48-,49?,52-,54-,60-,65+,70-/m0/s1.
What are the key properties of [3-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate?
[3-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate has a molecular weight of 1246.58 g/mol, XLogP of 12.01, 44 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate is sourced from PubChem (CID 90914676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).