(4R,4aS,5R,5aS,6S,12aR)-3-bromo-9-cyclopent-2-en-1-yl-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H29BrN2O7 — CID 59984338

IUPAC(4R,4aS,5R,5aS,6S,12aR)-3-bromo-9-cyclopent-2-en-1-yl-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@@H]1c2ccc(C3C=CCC3)c(O)c2C(O)=C2C(=O)[C@@]3(O)C(=O)C(C(N)=O)=C(Br)[C@H](N(C)C)[C@H]3[C@H](O)[C@H]21
InChIInChI=1S/C27H29BrN2O7/c1-10-12-8-9-13(11-6-4-5-7-11)21(31)15(12)22(32)16-14(10)23(33)18-20(30(2)3)19(28)17(26(29)36)25(35)27(18,37)24(16)34/h4,6,8-11,14,18,20,23,31-33,37H,5,7H2,1-3H3,(H2,29,36)/t10-,11?,14+,18+,20-,23-,27-/m1/s1
InChIKeyRHYIWQJJAHMXHZ-FNUIIOEASA-N
MW573.44 g/mol
LogP1.77
Rot. Bonds3

About (4R,4aS,5R,5aS,6S,12aR)-3-bromo-9-cyclopent-2-en-1-yl-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5R,5aS,6S,12aR)-3-bromo-9-cyclopent-2-en-1-yl-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59984338) has the molecular formula C27H29BrN2O7 and a molecular weight of 573.44 g/mol. Its IUPAC name is (4R,4aS,5R,5aS,6S,12aR)-3-bromo-9-cyclopent-2-en-1-yl-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aS,5R,5aS,6S,12aR)-3-bromo-9-cyclopent-2-en-1-yl-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID59984338
Molecular FormulaC27H29BrN2O7
Molecular Weight573.44 g/mol
Exact Mass572.12
IUPAC Name(4R,4aS,5R,5aS,6S,12aR)-3-bromo-9-cyclopent-2-en-1-yl-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@@H]1c2ccc(C3C=CCC3)c(O)c2C(O)=C2C(=O)[C@@]3(O)C(=O)C(C(N)=O)=C(Br)[C@H](N(C)C)[C@H]3[C@H](O)[C@H]21
InChIInChI=1S/C27H29BrN2O7/c1-10-12-8-9-13(11-6-4-5-7-11)21(31)15(12)22(32)16-14(10)23(33)18-20(30(2)3)19(28)17(26(29)36)25(35)27(18,37)24(16)34/h4,6,8-11,14,18,20,23,31-33,37H,5,7H2,1-3H3,(H2,29,36)/t10-,11?,14+,18+,20-,23-,27-/m1/s1
InChIKeyRHYIWQJJAHMXHZ-FNUIIOEASA-N
XLogP1.77
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.44
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

9-cyclopent-2-en-1-yl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722823
(4S,4aR,5S,5aS,6R,12aR)-9-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 97289398
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741678
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681536
N-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl bromide
CID 54719232
(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(1-methylcyclopentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118083609
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);dihydrate
CID 173063311
(12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane
CID 91607600
9-(4-acetylphenyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719215
(4S,4aR,5S,6R,12aR)-4-(dimethylamino)-9-formamido-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54724465
9-(dibenzylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719236
(4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide
CID 67706153

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R,5aS,6S,12aR)-3-bromo-9-cyclopent-2-en-1-yl-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aS,5R,5aS,6S,12aR)-3-bromo-9-cyclopent-2-en-1-yl-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59984338) is (4R,4aS,5R,5aS,6S,12aR)-3-bromo-9-cyclopent-2-en-1-yl-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aS,5R,5aS,6S,12aR)-3-bromo-9-cyclopent-2-en-1-yl-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aS,5R,5aS,6S,12aR)-3-bromo-9-cyclopent-2-en-1-yl-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@@H]1c2ccc(C3C=CCC3)c(O)c2C(O)=C2C(=O)[C@@]3(O)C(=O)C(C(N)=O)=C(Br)[C@H](N(C)C)[C@H]3[C@H](O)[C@H]21.
What is the InChIKey of (4R,4aS,5R,5aS,6S,12aR)-3-bromo-9-cyclopent-2-en-1-yl-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is RHYIWQJJAHMXHZ-FNUIIOEASA-N. The full InChI is InChI=1S/C27H29BrN2O7/c1-10-12-8-9-13(11-6-4-5-7-11)21(31)15(12)22(32)16-14(10)23(33)18-20(30(2)3)19(28)17(26(29)36)25(35)27(18,37)24(16)34/h4,6,8-11,14,18,20,23,31-33,37H,5,7H2,1-3H3,(H2,29,36)/t10-,11?,14+,18+,20-,23-,27-/m1/s1.
What are the key properties of (4R,4aS,5R,5aS,6S,12aR)-3-bromo-9-cyclopent-2-en-1-yl-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aS,5R,5aS,6S,12aR)-3-bromo-9-cyclopent-2-en-1-yl-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 573.44 g/mol, XLogP of 1.77, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5R,5aS,6S,12aR)-3-bromo-9-cyclopent-2-en-1-yl-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59984338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).