ethane;propane;(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-(methylamino)-2-oxoethyl]-4-[(5S)-5-morpholin-3-yloxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide

C37H51N3O12 — CID 170725194

IUPACethane;propane;(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-(methylamino)-2-oxoethyl]-4-[(5S)-5-morpholin-3-yloxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
SMILESCC.CCC.CNC(=O)CNC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC[C@H](OC4COCCN4)CO2)C1)C(=O)c1c(OC)cccc1C3=O
InChIInChI=1S/C32H37N3O12.C3H8.C2H6/c1-33-20(36)12-35-31(41)32(42)10-17-24(19(11-32)47-22-7-6-15(13-45-22)46-21-14-44-9-8-34-21)30(40)26-25(28(17)38)27(37)16-4-3-5-18(43-2)23(16)29(26)39;1-3-2;1-2/h3-5,15,19,21-22,34,38,40,42H,6-14H2,1-2H3,(H,33,36)(H,35,41);3H2,1-2H3;1-2H3/t15-,19-,21?,22?,32-;;/m0../s1
InChIKeyWGXIZQUMEHEJTE-GRVUMESKSA-N
MW729.82 g/mol
LogP2.39
Rot. Bonds8

About ethane;propane;(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-(methylamino)-2-oxoethyl]-4-[(5S)-5-morpholin-3-yloxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide

ethane;propane;(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-(methylamino)-2-oxoethyl]-4-[(5S)-5-morpholin-3-yloxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide (PubChem CID 170725194) has the molecular formula C37H51N3O12 and a molecular weight of 729.82 g/mol. Its IUPAC name is ethane;propane;(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-(methylamino)-2-oxoethyl]-4-[(5S)-5-morpholin-3-yloxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide.

Molecular Properties

Compound Nameethane;propane;(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-(methylamino)-2-oxoethyl]-4-[(5S)-5-morpholin-3-yloxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
PubChem CID170725194
Molecular FormulaC37H51N3O12
Molecular Weight729.82 g/mol
Exact Mass729.35
IUPAC Nameethane;propane;(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-(methylamino)-2-oxoethyl]-4-[(5S)-5-morpholin-3-yloxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
SMILESCC.CCC.CNC(=O)CNC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC[C@H](OC4COCCN4)CO2)C1)C(=O)c1c(OC)cccc1C3=O
InChIInChI=1S/C32H37N3O12.C3H8.C2H6/c1-33-20(36)12-35-31(41)32(42)10-17-24(19(11-32)47-22-7-6-15(13-45-22)46-21-14-44-9-8-34-21)30(40)26-25(28(17)38)27(37)16-4-3-5-18(43-2)23(16)29(26)39;1-3-2;1-2/h3-5,15,19,21-22,34,38,40,42H,6-14H2,1-2H3,(H,33,36)(H,35,41);3H2,1-2H3;1-2H3/t15-,19-,21?,22?,32-;;/m0../s1
InChIKeyWGXIZQUMEHEJTE-GRVUMESKSA-N
XLogP2.39
TPSA211.21 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.82
LogP ≤ 52.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethane;propane;(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-(methylamino)-2-oxoethyl]-4-[(5S)-5-morpholin-3-yloxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide with MolForge

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Related Compounds

(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid
CID 147211312
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanimidoyl)-4-methoxy-7-[(2R,5S,6S)-6-methyl-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 148903338
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[(5-morpholin-3-yloxyoxan-2-yl)methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 90738601
(2S,4R)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-5,12-dihydroxy-7-methoxy-2-methyl-4-[[(2R)-5-[(3R)-morpholin-3-yl]oxyoxan-2-yl]methyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 143928085
(9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(2S)-oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 118584244
2-[1-[2-[5,12-dihydroxy-7-methoxy-4-(5-morpholin-3-yloxyoxan-2-yl)oxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-2-yl]-2-oxoethoxy]cyclohexyl]oxyacetamide
CID 91098239
(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-tetracene-2-carboxamide
CID 170725117
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-(methylamino)-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59835340
(7R,9R)-7-cyclohexyloxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 90464112
(7S,9S)-6,9,11-trihydroxy-9-(3-hydroxyprop-1-en-2-yl)-4-methoxy-7-[(2R,5S,6S)-5-[(2S,3R)-2-methoxymorpholin-3-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 89110742
(2S,4S)-N-[2-(ethylamino)ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R)-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 170725184
2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-tetracene-2-carboxamide
CID 170725138

Frequently Asked Questions

What is the IUPAC name of ethane;propane;(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-(methylamino)-2-oxoethyl]-4-[(5S)-5-morpholin-3-yloxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?
The IUPAC name of ethane;propane;(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-(methylamino)-2-oxoethyl]-4-[(5S)-5-morpholin-3-yloxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide (CID 170725194) is ethane;propane;(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-(methylamino)-2-oxoethyl]-4-[(5S)-5-morpholin-3-yloxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide.
What is the SMILES notation for ethane;propane;(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-(methylamino)-2-oxoethyl]-4-[(5S)-5-morpholin-3-yloxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?
The canonical SMILES for ethane;propane;(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-(methylamino)-2-oxoethyl]-4-[(5S)-5-morpholin-3-yloxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide is CC.CCC.CNC(=O)CNC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC[C@H](OC4COCCN4)CO2)C1)C(=O)c1c(OC)cccc1C3=O.
What is the InChIKey of ethane;propane;(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-(methylamino)-2-oxoethyl]-4-[(5S)-5-morpholin-3-yloxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?
The InChIKey is WGXIZQUMEHEJTE-GRVUMESKSA-N. The full InChI is InChI=1S/C32H37N3O12.C3H8.C2H6/c1-33-20(36)12-35-31(41)32(42)10-17-24(19(11-32)47-22-7-6-15(13-45-22)46-21-14-44-9-8-34-21)30(40)26-25(28(17)38)27(37)16-4-3-5-18(43-2)23(16)29(26)39;1-3-2;1-2/h3-5,15,19,21-22,34,38,40,42H,6-14H2,1-2H3,(H,33,36)(H,35,41);3H2,1-2H3;1-2H3/t15-,19-,21?,22?,32-;;/m0../s1.
What are the key properties of ethane;propane;(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-(methylamino)-2-oxoethyl]-4-[(5S)-5-morpholin-3-yloxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?
ethane;propane;(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-(methylamino)-2-oxoethyl]-4-[(5S)-5-morpholin-3-yloxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide has a molecular weight of 729.82 g/mol, XLogP of 2.39, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propane;(2S,4S)-2,5,12-trihydroxy-7-methoxy-N-[2-(methylamino)-2-oxoethyl]-4-[(5S)-5-morpholin-3-yloxyoxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide is sourced from PubChem (CID 170725194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).