(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-[2-[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]hydrazinyl]-6-methyloxan-2-yl]oxy-4-(hydroxymethoxy)-8,10-dihydro-7H-tetracene-5,12-dione

C54H56N2O22 — CID 87102090

IUPAC(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-[2-[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]hydrazinyl]-6-methyloxan-2-yl]oxy-4-(hydroxymethoxy)-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NNC2CC(O[C@H]3C[C@](O)(C(C)=O)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OCO)cccc3C5=O)OC(C)C2O)C(O)C(C)O1
InChIInChI=1S/C54H56N2O22/c1-19-43(61)26(11-33(75-19)77-30-15-53(71,21(3)59)13-24-37(30)51(69)42-40(47(24)65)46(64)23-8-6-10-29(74-18-58)36(23)50(42)68)55-56-27-12-34(76-20(2)44(27)62)78-31-16-54(72,32(60)17-57)14-25-38(31)52(70)41-39(48(25)66)45(63)22-7-5-9-28(73-4)35(22)49(41)67/h5-10,19-20,26-27,30-31,33-34,43-44,55-58,61-62,65-66,69-72H,11-18H2,1-4H3/t19?,20?,26?,27?,30-,31-,33?,34?,43?,44?,53-,54-/m0/s1
InChIKeyGFSZNPUQXCUPES-RPRQVNBRSA-N
MW1085.03 g/mol
LogP0.54
Rot. Bonds13

About (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-[2-[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]hydrazinyl]-6-methyloxan-2-yl]oxy-4-(hydroxymethoxy)-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-[2-[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]hydrazinyl]-6-methyloxan-2-yl]oxy-4-(hydroxymethoxy)-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 87102090) has the molecular formula C54H56N2O22 and a molecular weight of 1085.03 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-[2-[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]hydrazinyl]-6-methyloxan-2-yl]oxy-4-(hydroxymethoxy)-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-[2-[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]hydrazinyl]-6-methyloxan-2-yl]oxy-4-(hydroxymethoxy)-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID87102090
Molecular FormulaC54H56N2O22
Molecular Weight1085.03 g/mol
Exact Mass1084.33
IUPAC Name(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-[2-[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]hydrazinyl]-6-methyloxan-2-yl]oxy-4-(hydroxymethoxy)-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NNC2CC(O[C@H]3C[C@](O)(C(C)=O)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OCO)cccc3C5=O)OC(C)C2O)C(O)C(C)O1
InChIInChI=1S/C54H56N2O22/c1-19-43(61)26(11-33(75-19)77-30-15-53(71,21(3)59)13-24-37(30)51(69)42-40(47(24)65)46(64)23-8-6-10-29(74-18-58)36(23)50(42)68)55-56-27-12-34(76-20(2)44(27)62)78-31-16-54(72,32(60)17-57)14-25-38(31)52(70)41-39(48(25)66)45(63)22-7-5-9-28(73-4)35(22)49(41)67/h5-10,19-20,26-27,30-31,33-34,43-44,55-58,61-62,65-66,69-72H,11-18H2,1-4H3/t19?,20?,26?,27?,30-,31-,33?,34?,43?,44?,53-,54-/m0/s1
InChIKeyGFSZNPUQXCUPES-RPRQVNBRSA-N
XLogP0.54
TPSA384.16 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.03
LogP ≤ 50.54
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-[2-[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]hydrazinyl]-6-methyloxan-2-yl]oxy-4-(hydroxymethoxy)-8,10-dihydro-7H-tetracene-5,12-dione with MolForge

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Related Compounds

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
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,5S,6S)-5-hydroxy-6-methyl-4-(methylsulfanylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 144625709
9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 14674830
(7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 71405100
[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]sulfamic acid
CID 70405711
N-[(2S,3S,4S,6R)-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]formamide
CID 14844814
(7S,9S)-9-acetyl-7-[4-[(4-fluorophenyl)methylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59913102
2,3-bis[[[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]oxy]butanedioic acid
CID 174960668
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-(3-hydroxypropylamino)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 70193024
N-[(2S,3S,4S,6R)-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]-2-oxopropanamide
CID 10984840
4-[[(3S,4R)-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-oxobutanoic acid
CID 155624542
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

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-[2-[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]hydrazinyl]-6-methyloxan-2-yl]oxy-4-(hydroxymethoxy)-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-[2-[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]hydrazinyl]-6-methyloxan-2-yl]oxy-4-(hydroxymethoxy)-8,10-dihydro-7H-tetracene-5,12-dione (CID 87102090) is (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-[2-[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]hydrazinyl]-6-methyloxan-2-yl]oxy-4-(hydroxymethoxy)-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-[2-[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]hydrazinyl]-6-methyloxan-2-yl]oxy-4-(hydroxymethoxy)-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-[2-[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]hydrazinyl]-6-methyloxan-2-yl]oxy-4-(hydroxymethoxy)-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NNC2CC(O[C@H]3C[C@](O)(C(C)=O)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OCO)cccc3C5=O)OC(C)C2O)C(O)C(C)O1.
What is the InChIKey of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-[2-[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]hydrazinyl]-6-methyloxan-2-yl]oxy-4-(hydroxymethoxy)-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is GFSZNPUQXCUPES-RPRQVNBRSA-N. The full InChI is InChI=1S/C54H56N2O22/c1-19-43(61)26(11-33(75-19)77-30-15-53(71,21(3)59)13-24-37(30)51(69)42-40(47(24)65)46(64)23-8-6-10-29(74-18-58)36(23)50(42)68)55-56-27-12-34(76-20(2)44(27)62)78-31-16-54(72,32(60)17-57)14-25-38(31)52(70)41-39(48(25)66)45(63)22-7-5-9-28(73-4)35(22)49(41)67/h5-10,19-20,26-27,30-31,33-34,43-44,55-58,61-62,65-66,69-72H,11-18H2,1-4H3/t19?,20?,26?,27?,30-,31-,33?,34?,43?,44?,53-,54-/m0/s1.
What are the key properties of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-[2-[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]hydrazinyl]-6-methyloxan-2-yl]oxy-4-(hydroxymethoxy)-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-[2-[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]hydrazinyl]-6-methyloxan-2-yl]oxy-4-(hydroxymethoxy)-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 1085.03 g/mol, XLogP of 0.54, 13 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-[2-[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]hydrazinyl]-6-methyloxan-2-yl]oxy-4-(hydroxymethoxy)-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 87102090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).