[4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]phenyl] N-(8-amino-1-methyl-4-pyridin-2-yl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate

C52H56N6O15 — CID 123158397

IUPAC[4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]phenyl] N-(8-amino-1-methyl-4-pyridin-2-yl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)OCc2ccc(OC(=O)NC3CCC4C(c5ccccn5)=NN=C(C)C4CCC3N)cc2)C(O)C(C)O1
InChIInChI=1S/C52H56N6O15/c1-24-28-14-16-32(53)33(17-15-29(28)44(58-57-24)34-8-4-5-18-54-34)55-51(67)72-27-12-10-26(11-13-27)23-70-50(66)56-35-19-39(71-25(2)45(35)61)73-37-21-52(68,38(60)22-59)20-31-41(37)49(65)43-42(47(31)63)46(62)30-7-6-9-36(69-3)40(30)48(43)64/h4-13,18,25,28-29,32-33,35,37,39,45,59,61,63,65,68H,14-17,19-23,53H2,1-3H3,(H,55,67)(H,56,66)
InChIKeyYEEOTBFMBOEJPT-UHFFFAOYSA-N
MW1005.05 g/mol
LogP3.83
Rot. Bonds11

About [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]phenyl] N-(8-amino-1-methyl-4-pyridin-2-yl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate

[4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]phenyl] N-(8-amino-1-methyl-4-pyridin-2-yl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate (PubChem CID 123158397) has the molecular formula C52H56N6O15 and a molecular weight of 1005.05 g/mol. Its IUPAC name is [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]phenyl] N-(8-amino-1-methyl-4-pyridin-2-yl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate.

Molecular Properties

Compound Name[4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]phenyl] N-(8-amino-1-methyl-4-pyridin-2-yl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate
PubChem CID123158397
Molecular FormulaC52H56N6O15
Molecular Weight1005.05 g/mol
Exact Mass1004.38
IUPAC Name[4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]phenyl] N-(8-amino-1-methyl-4-pyridin-2-yl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)OCc2ccc(OC(=O)NC3CCC4C(c5ccccn5)=NN=C(C)C4CCC3N)cc2)C(O)C(C)O1
InChIInChI=1S/C52H56N6O15/c1-24-28-14-16-32(53)33(17-15-29(28)44(58-57-24)34-8-4-5-18-54-34)55-51(67)72-27-12-10-26(11-13-27)23-70-50(66)56-35-19-39(71-25(2)45(35)61)73-37-21-52(68,38(60)22-59)20-31-41(37)49(65)43-42(47(31)63)46(62)30-7-6-9-36(69-3)40(30)48(43)64/h4-13,18,25,28-29,32-33,35,37,39,45,59,61,63,65,68H,14-17,19-23,53H2,1-3H3,(H,55,67)(H,56,66)
InChIKeyYEEOTBFMBOEJPT-UHFFFAOYSA-N
XLogP3.83
TPSA320.34 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.05
LogP ≤ 53.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]phenyl] N-(8-amino-1-methyl-4-pyridin-2-yl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate with MolForge

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Related Compounds

[4-[[(3S,4R,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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate
CID 129155973
(4-aminophenyl)methyl N-[(2S,3S,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]carbamate
CID 67476625
(7S,9S)-7-(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;carbon dioxide;3,6-diphenyl-1,2,4,5-tetrazine;12,15-diphenyl-5,13,14-triazatricyclo[9.4.0.04,8]pentadeca-12,14-dien-6-one;[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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[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]carbamoyloxymethyl]phenyl] N-(8-amino-1,4-diphenyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate;4-methylidenecyclohexa-2,5-dien-1-one;molecular nitrogen
CID 159736779
[4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-2,6-dimethylphenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate
CID 140647162
4-(hydroxymethyl)phenol;[4-(hydroxymethyl)phenyl] (4-nitrophenyl) carbonate;[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]carbamoyloxymethyl]phenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate;[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]carbamoyloxymethyl]phenyl] (4-nitrophenyl) carbonate;(4-nitrophenyl) carbonochloridate
CID 159803648
tert-butyl N-[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]carbamate
CID 66657117
N-[(2S,3R,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 23630405
[(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl N-[(2S,3R,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]carbamate
CID 137402916
2-(methyldisulfanyl)ethyl 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]carbamate
CID 161376966
(9S)-7-[(2R)-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
CID 129010226
(7S,9S)-7-[(2S,4R,5R,6R)-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
CID 3085300
(7S,9S)-7-[(6R)-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
CID 146981399

Frequently Asked Questions

What is the IUPAC name of [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]phenyl] N-(8-amino-1-methyl-4-pyridin-2-yl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate?
The IUPAC name of [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]phenyl] N-(8-amino-1-methyl-4-pyridin-2-yl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate (CID 123158397) is [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]phenyl] N-(8-amino-1-methyl-4-pyridin-2-yl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate.
What is the SMILES notation for [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]phenyl] N-(8-amino-1-methyl-4-pyridin-2-yl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate?
The canonical SMILES for [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]phenyl] N-(8-amino-1-methyl-4-pyridin-2-yl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)OCc2ccc(OC(=O)NC3CCC4C(c5ccccn5)=NN=C(C)C4CCC3N)cc2)C(O)C(C)O1.
What is the InChIKey of [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]phenyl] N-(8-amino-1-methyl-4-pyridin-2-yl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate?
The InChIKey is YEEOTBFMBOEJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N6O15/c1-24-28-14-16-32(53)33(17-15-29(28)44(58-57-24)34-8-4-5-18-54-34)55-51(67)72-27-12-10-26(11-13-27)23-70-50(66)56-35-19-39(71-25(2)45(35)61)73-37-21-52(68,38(60)22-59)20-31-41(37)49(65)43-42(47(31)63)46(62)30-7-6-9-36(69-3)40(30)48(43)64/h4-13,18,25,28-29,32-33,35,37,39,45,59,61,63,65,68H,14-17,19-23,53H2,1-3H3,(H,55,67)(H,56,66).
What are the key properties of [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]phenyl] N-(8-amino-1-methyl-4-pyridin-2-yl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate?
[4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]phenyl] N-(8-amino-1-methyl-4-pyridin-2-yl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate has a molecular weight of 1005.05 g/mol, XLogP of 3.83, 11 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]phenyl] N-(8-amino-1-methyl-4-pyridin-2-yl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl)carbamate is sourced from PubChem (CID 123158397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).