1-[(4-acetylcyclohexyl)methyl]-3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]methyl]pyrrolidine-2,5-dione

C46H54N2O16 — CID 58203653

IUPAC1-[(4-acetylcyclohexyl)methyl]-3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]methyl]pyrrolidine-2,5-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OC(CC4CC(=O)N(CC5CCC(C(C)=O)CC5)C4=O)CN32)[C@H](C)O1
InChIInChI=1S/C46H54N2O16/c1-20(50)23-10-8-22(9-11-23)17-48-32(52)13-24(43(48)57)12-25-18-47-28-14-33(61-21(2)42(28)64-44(47)45(60-4)62-25)63-30-16-46(58,31(51)19-49)15-27-35(30)41(56)37-36(39(27)54)38(53)26-6-5-7-29(59-3)34(26)40(37)55/h5-7,21-25,28,30,33,42,44-45,49,54,56,58H,8-19H2,1-4H3/t21-,22?,23?,24?,25?,28-,30-,33-,42+,44+,45-,46-/m0/s1
InChIKeyUBGKERAIAHZIGD-YJYSIEDSSA-N
MW890.94 g/mol
LogP2.24
Rot. Bonds11

About 1-[(4-acetylcyclohexyl)methyl]-3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]methyl]pyrrolidine-2,5-dione

1-[(4-acetylcyclohexyl)methyl]-3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 58203653) has the molecular formula C46H54N2O16 and a molecular weight of 890.94 g/mol. Its IUPAC name is 1-[(4-acetylcyclohexyl)methyl]-3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(4-acetylcyclohexyl)methyl]-3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]methyl]pyrrolidine-2,5-dione
PubChem CID58203653
Molecular FormulaC46H54N2O16
Molecular Weight890.94 g/mol
Exact Mass890.35
IUPAC Name1-[(4-acetylcyclohexyl)methyl]-3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]methyl]pyrrolidine-2,5-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OC(CC4CC(=O)N(CC5CCC(C(C)=O)CC5)C4=O)CN32)[C@H](C)O1
InChIInChI=1S/C46H54N2O16/c1-20(50)23-10-8-22(9-11-23)17-48-32(52)13-24(43(48)57)12-25-18-47-28-14-33(61-21(2)42(28)64-44(47)45(60-4)62-25)63-30-16-46(58,31(51)19-49)15-27-35(30)41(56)37-36(39(27)54)38(53)26-6-5-7-29(59-3)34(26)40(37)55/h5-7,21-25,28,30,33,42,44-45,49,54,56,58H,8-19H2,1-4H3/t21-,22?,23?,24?,25?,28-,30-,33-,42+,44+,45-,46-/m0/s1
InChIKeyUBGKERAIAHZIGD-YJYSIEDSSA-N
XLogP2.24
TPSA245.20 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.94
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[(4-acetylcyclohexyl)methyl]-3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]methyl]pyrrolidine-2,5-dione with MolForge

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Related Compounds

1-[3-[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]-2-oxopropyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 58203568
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione
CID 163254103
(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-propanoyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 58203589
(2S,4S)-N-(3-aminocyclobutyl)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 171538641
(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylpentanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 134253804
2-[1-[[4-[[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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 59908616
(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylbutanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 130316640
(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylbutanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 134368797
(2S,4S)-N-(2-aminocyclopropyl)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 171538618
(2S,4S)-N-(2-aminocyclobutyl)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 171538537
3-methylsulfanyl-1-[2-oxo-3-[[(8S,10S)-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-10-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxy]propyl]pyrrolidine-2,5-dione
CID 58203685
(7S,9S)-7-[(4S,5S,6S)-4-amino-5,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 130346505

Frequently Asked Questions

What is the IUPAC name of 1-[(4-acetylcyclohexyl)methyl]-3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[(4-acetylcyclohexyl)methyl]-3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]methyl]pyrrolidine-2,5-dione (CID 58203653) is 1-[(4-acetylcyclohexyl)methyl]-3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(4-acetylcyclohexyl)methyl]-3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(4-acetylcyclohexyl)methyl]-3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]methyl]pyrrolidine-2,5-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OC(CC4CC(=O)N(CC5CCC(C(C)=O)CC5)C4=O)CN32)[C@H](C)O1.
What is the InChIKey of 1-[(4-acetylcyclohexyl)methyl]-3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is UBGKERAIAHZIGD-YJYSIEDSSA-N. The full InChI is InChI=1S/C46H54N2O16/c1-20(50)23-10-8-22(9-11-23)17-48-32(52)13-24(43(48)57)12-25-18-47-28-14-33(61-21(2)42(28)64-44(47)45(60-4)62-25)63-30-16-46(58,31(51)19-49)15-27-35(30)41(56)37-36(39(27)54)38(53)26-6-5-7-29(59-3)34(26)40(37)55/h5-7,21-25,28,30,33,42,44-45,49,54,56,58H,8-19H2,1-4H3/t21-,22?,23?,24?,25?,28-,30-,33-,42+,44+,45-,46-/m0/s1.
What are the key properties of 1-[(4-acetylcyclohexyl)methyl]-3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]methyl]pyrrolidine-2,5-dione?
1-[(4-acetylcyclohexyl)methyl]-3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 890.94 g/mol, XLogP of 2.24, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-acetylcyclohexyl)methyl]-3-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-12-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58203653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).