2-[[6-[[(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]carbamoyloxy]ethanesulfinate;argon

C30H32ArNO14S- — CID 159739300

IUPAC2-[[6-[[(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]carbamoyloxy]ethanesulfinate;argon
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)CC3OC1CC(NC(=O)OCCS(=O)[O-])C(O)C(C)O1.[Ar]
InChIInChI=1S/C30H33NO14S.Ar/c1-12-24(33)16(31-29(38)43-7-8-46(40)41)9-19(44-12)45-18-11-30(39,13(2)32)10-15-21(18)28(37)23-22(26(15)35)25(34)14-5-4-6-17(42-3)20(14)27(23)36;/h4-6,12,16,18-19,24,33,35,37,39H,7-11H2,1-3H3,(H,31,38)(H,40,41);/p-1/t12?,16?,18?,19?,24?,30-;/m0./s1
InChIKeyVDDXXKAODCKOOF-SIABPPCGSA-M
MW702.59 g/mol
LogP0.68
Rot. Bonds8

About 2-[[6-[[(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]carbamoyloxy]ethanesulfinate;argon

2-[[6-[[(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]carbamoyloxy]ethanesulfinate;argon (PubChem CID 159739300) has the molecular formula C30H32ArNO14S- and a molecular weight of 702.59 g/mol. Its IUPAC name is 2-[[6-[[(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]carbamoyloxy]ethanesulfinate;argon.

Molecular Properties

Compound Name2-[[6-[[(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]carbamoyloxy]ethanesulfinate;argon
PubChem CID159739300
Molecular FormulaC30H32ArNO14S-
Molecular Weight702.59 g/mol
Exact Mass702.12
IUPAC Name2-[[6-[[(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]carbamoyloxy]ethanesulfinate;argon
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)CC3OC1CC(NC(=O)OCCS(=O)[O-])C(O)C(C)O1.[Ar]
InChIInChI=1S/C30H33NO14S.Ar/c1-12-24(33)16(31-29(38)43-7-8-46(40)41)9-19(44-12)45-18-11-30(39,13(2)32)10-15-21(18)28(37)23-22(26(15)35)25(34)14-5-4-6-17(42-3)20(14)27(23)36;/h4-6,12,16,18-19,24,33,35,37,39H,7-11H2,1-3H3,(H,31,38)(H,40,41);/p-1/t12?,16?,18?,19?,24?,30-;/m0./s1
InChIKeyVDDXXKAODCKOOF-SIABPPCGSA-M
XLogP0.68
TPSA238.28 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.59
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[6-[[(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]carbamoyloxy]ethanesulfinate;argon 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

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
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
N-[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]-3,3-diaminopropanamide
CID 56987792
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-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
(2R)-N-[(2S,3S,4R,6R)-6-[[(1R,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]-2,6-diaminohexanamide
CID 99657971
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
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
3-cyanopropyl 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 153371125
(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)-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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(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]carbamoyloxy]ethanesulfinate;argon?
The IUPAC name of 2-[[6-[[(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]carbamoyloxy]ethanesulfinate;argon (CID 159739300) is 2-[[6-[[(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]carbamoyloxy]ethanesulfinate;argon.
What is the SMILES notation for 2-[[6-[[(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]carbamoyloxy]ethanesulfinate;argon?
The canonical SMILES for 2-[[6-[[(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]carbamoyloxy]ethanesulfinate;argon is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)CC3OC1CC(NC(=O)OCCS(=O)[O-])C(O)C(C)O1.[Ar].
What is the InChIKey of 2-[[6-[[(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]carbamoyloxy]ethanesulfinate;argon?
The InChIKey is VDDXXKAODCKOOF-SIABPPCGSA-M. The full InChI is InChI=1S/C30H33NO14S.Ar/c1-12-24(33)16(31-29(38)43-7-8-46(40)41)9-19(44-12)45-18-11-30(39,13(2)32)10-15-21(18)28(37)23-22(26(15)35)25(34)14-5-4-6-17(42-3)20(14)27(23)36;/h4-6,12,16,18-19,24,33,35,37,39H,7-11H2,1-3H3,(H,31,38)(H,40,41);/p-1/t12?,16?,18?,19?,24?,30-;/m0./s1.
What are the key properties of 2-[[6-[[(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]carbamoyloxy]ethanesulfinate;argon?
2-[[6-[[(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]carbamoyloxy]ethanesulfinate;argon has a molecular weight of 702.59 g/mol, XLogP of 0.68, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(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]carbamoyloxy]ethanesulfinate;argon is sourced from PubChem (CID 159739300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).