[4-[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]-4-methylpentyl] acetate

C30H38N6O9 — CID 59995227

IUPAC[4-[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]-4-methylpentyl] acetate
SMILESCC(=O)OCCCC(C)(C)c1ccc2c(c1O)C(O)=C1C(=O)[C@]3(C#N)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]3(N)[C@@H](O)[C@]1(N)[C@H]2N
InChIInChI=1S/C30H38N6O9/c1-12(37)45-10-6-9-27(2,3)14-8-7-13-15(18(14)38)19(39)17-24(42)28(11-31)23(41)16(25(33)43)20(40)22(36(4)5)30(28,35)26(44)29(17,34)21(13)32/h7-8,21-22,26,38-39,41,44H,6,9-10,32,34-35H2,1-5H3,(H2,33,43)/t21-,22+,26-,28-,29+,30-/m0/s1
InChIKeySUNXLZARXTWXOA-LZLMCYBJSA-N
MW626.67 g/mol
LogP-1.05
Rot. Bonds7

About [4-[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]-4-methylpentyl] acetate

[4-[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]-4-methylpentyl] acetate (PubChem CID 59995227) has the molecular formula C30H38N6O9 and a molecular weight of 626.67 g/mol. Its IUPAC name is [4-[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]-4-methylpentyl] acetate.

Molecular Properties

Compound Name[4-[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]-4-methylpentyl] acetate
PubChem CID59995227
Molecular FormulaC30H38N6O9
Molecular Weight626.67 g/mol
Exact Mass626.27
IUPAC Name[4-[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]-4-methylpentyl] acetate
SMILESCC(=O)OCCCC(C)(C)c1ccc2c(c1O)C(O)=C1C(=O)[C@]3(C#N)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]3(N)[C@@H](O)[C@]1(N)[C@H]2N
InChIInChI=1S/C30H38N6O9/c1-12(37)45-10-6-9-27(2,3)14-8-7-13-15(18(14)38)19(39)17-24(42)28(11-31)23(41)16(25(33)43)20(40)22(36(4)5)30(28,35)26(44)29(17,34)21(13)32/h7-8,21-22,26,38-39,41,44H,6,9-10,32,34-35H2,1-5H3,(H2,33,43)/t21-,22+,26-,28-,29+,30-/m0/s1
InChIKeySUNXLZARXTWXOA-LZLMCYBJSA-N
XLogP-1.05
TPSA289.54 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.67
LogP ≤ 5-1.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [4-[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]-4-methylpentyl] acetate with MolForge

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Related Compounds

(4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995247
(4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-3,12-dioxo-9-[(5-phenylthiophen-2-yl)amino]-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995492
[4-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-4-methylpentyl] acetate
CID 54722393
(4S,4aR,5S,5aS,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-5-(3-morpholin-4-ylpropanoylamino)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995215
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-(furan-3-yl)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995188
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-hexanoyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995451
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-7-[(Z)-3-(2,3-dimethoxyphenyl)prop-1-enyl]-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995354
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995458
(4S,4aS,5aR,12aR)-4a,5a-diamino-7-[(E)-2-(4-chlorophenyl)ethenyl]-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995505
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995062
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[3-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995164
(4S,4aS,5aR,12aR)-4a,5a-diamino-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995455

Frequently Asked Questions

What is the IUPAC name of [4-[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]-4-methylpentyl] acetate?
The IUPAC name of [4-[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]-4-methylpentyl] acetate (CID 59995227) is [4-[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]-4-methylpentyl] acetate.
What is the SMILES notation for [4-[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]-4-methylpentyl] acetate?
The canonical SMILES for [4-[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]-4-methylpentyl] acetate is CC(=O)OCCCC(C)(C)c1ccc2c(c1O)C(O)=C1C(=O)[C@]3(C#N)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]3(N)[C@@H](O)[C@]1(N)[C@H]2N.
What is the InChIKey of [4-[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]-4-methylpentyl] acetate?
The InChIKey is SUNXLZARXTWXOA-LZLMCYBJSA-N. The full InChI is InChI=1S/C30H38N6O9/c1-12(37)45-10-6-9-27(2,3)14-8-7-13-15(18(14)38)19(39)17-24(42)28(11-31)23(41)16(25(33)43)20(40)22(36(4)5)30(28,35)26(44)29(17,34)21(13)32/h7-8,21-22,26,38-39,41,44H,6,9-10,32,34-35H2,1-5H3,(H2,33,43)/t21-,22+,26-,28-,29+,30-/m0/s1.
What are the key properties of [4-[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]-4-methylpentyl] acetate?
[4-[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]-4-methylpentyl] acetate has a molecular weight of 626.67 g/mol, XLogP of -1.05, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]-4-methylpentyl] acetate is sourced from PubChem (CID 59995227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).