(4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-8-[[methyl(2-methylpropyl)amino]methyl]-12-oxo-7-propan-2-yloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H42N4O7 — CID 137103821

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-8-[[methyl(2-methylpropyl)amino]methyl]-12-oxo-7-propan-2-yloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILES[H]/N=C1\C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(OC(C)C)c(CN(C)CC(C)C)cc(O)c4C(O)=C3C(=O)[C@]12O
InChIInChI=1S/C30H42N4O7/c1-13(2)11-34(7)12-16-10-19(35)21-17(26(16)41-14(3)4)8-15-9-18-23(33(5)6)25(37)22(29(32)39)27(31)30(18,40)28(38)20(15)24(21)36/h10,13-15,18,23,31,35-37,40H,8-9,11-12H2,1-7H3,(H2,32,39)/b31-27+/t15-,18-,23-,30+/m0/s1
InChIKeyHDNGSFZRJLZKAJ-ZFORXAONSA-N
MW570.69 g/mol
LogP2.29
Rot. Bonds8

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-8-[[methyl(2-methylpropyl)amino]methyl]-12-oxo-7-propan-2-yloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-8-[[methyl(2-methylpropyl)amino]methyl]-12-oxo-7-propan-2-yloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137103821) has the molecular formula C30H42N4O7 and a molecular weight of 570.69 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-8-[[methyl(2-methylpropyl)amino]methyl]-12-oxo-7-propan-2-yloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-8-[[methyl(2-methylpropyl)amino]methyl]-12-oxo-7-propan-2-yloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID137103821
Molecular FormulaC30H42N4O7
Molecular Weight570.69 g/mol
Exact Mass570.31
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-8-[[methyl(2-methylpropyl)amino]methyl]-12-oxo-7-propan-2-yloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILES[H]/N=C1\C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(OC(C)C)c(CN(C)CC(C)C)cc(O)c4C(O)=C3C(=O)[C@]12O
InChIInChI=1S/C30H42N4O7/c1-13(2)11-34(7)12-16-10-19(35)21-17(26(16)41-14(3)4)8-15-9-18-23(33(5)6)25(37)22(29(32)39)27(31)30(18,40)28(38)20(15)24(21)36/h10,13-15,18,23,31,35-37,40H,8-9,11-12H2,1-7H3,(H2,32,39)/b31-27+/t15-,18-,23-,30+/m0/s1
InChIKeyHDNGSFZRJLZKAJ-ZFORXAONSA-N
XLogP2.29
TPSA180.64 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 52.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-8-[[methyl(2-methylpropyl)amino]methyl]-12-oxo-7-propan-2-yloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137103836
(4S,4aS,5aR,12aR)-8-(1,3-dihydroisoindol-2-ylmethyl)-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137103792
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-8-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67815508
(4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-7-[[(2-methylpropan-2-yl)oxyamino]methyl]-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 163586097
(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-ethyl-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 154474662
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yloxy-8-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817714
(4S,5aR,12aR)-8-[[cyclopropylmethyl(propyl)amino]methyl]-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137103812
(4S,4aS,5aR,12aR)-8-[[cycloheptylmethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817337
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-8-[[[(2R)-3-methylbutan-2-yl]amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67819123
(4S,4aS,5aR,12aR)-8-[[[(1R)-1-cyclopropylethyl]amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817242
(4S,4aS,5aR,12aR)-8-[[butan-2-yl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67818698
(4S,4aS,5aR,12aR)-9-[(3S)-3-amino-2-oxopiperidin-1-yl]-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 154471164

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-8-[[methyl(2-methylpropyl)amino]methyl]-12-oxo-7-propan-2-yloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-8-[[methyl(2-methylpropyl)amino]methyl]-12-oxo-7-propan-2-yloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137103821) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-8-[[methyl(2-methylpropyl)amino]methyl]-12-oxo-7-propan-2-yloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-8-[[methyl(2-methylpropyl)amino]methyl]-12-oxo-7-propan-2-yloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-8-[[methyl(2-methylpropyl)amino]methyl]-12-oxo-7-propan-2-yloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is [H]/N=C1\C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(OC(C)C)c(CN(C)CC(C)C)cc(O)c4C(O)=C3C(=O)[C@]12O.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-8-[[methyl(2-methylpropyl)amino]methyl]-12-oxo-7-propan-2-yloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is HDNGSFZRJLZKAJ-ZFORXAONSA-N. The full InChI is InChI=1S/C30H42N4O7/c1-13(2)11-34(7)12-16-10-19(35)21-17(26(16)41-14(3)4)8-15-9-18-23(33(5)6)25(37)22(29(32)39)27(31)30(18,40)28(38)20(15)24(21)36/h10,13-15,18,23,31,35-37,40H,8-9,11-12H2,1-7H3,(H2,32,39)/b31-27+/t15-,18-,23-,30+/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-8-[[methyl(2-methylpropyl)amino]methyl]-12-oxo-7-propan-2-yloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-8-[[methyl(2-methylpropyl)amino]methyl]-12-oxo-7-propan-2-yloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 570.69 g/mol, XLogP of 2.29, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-8-[[methyl(2-methylpropyl)amino]methyl]-12-oxo-7-propan-2-yloxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137103821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).