(4S,4aR,5S,5aR,6R,12aR)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C35H41N5O8 — CID 69471119

IUPAC(4S,4aR,5S,5aR,6R,12aR)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(Nc3ncc(C4C5CC6CC(C5)CC4C6)[nH]3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C35H41N5O8/c1-12-17-4-5-18(38-34-37-11-19(39-34)21-15-7-13-6-14(9-15)10-16(21)8-13)27(41)22(17)28(42)23-20(12)29(43)25-26(40(2)3)30(44)24(33(36)47)32(46)35(25,48)31(23)45/h4-5,11-16,20-21,25-26,29,41-43,46,48H,6-10H2,1-3H3,(H2,36,47)(H2,37,38,39)/t12-,13?,14?,15?,16?,20+,21?,25+,26-,29-,35-/m0/s1
InChIKeyMOXOESSLDBNOOR-BDXXJRKRSA-N
MW659.74 g/mol
LogP2.50
Rot. Bonds5

About (4S,4aR,5S,5aR,6R,12aR)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aR,5S,5aR,6R,12aR)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 69471119) has the molecular formula C35H41N5O8 and a molecular weight of 659.74 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aR)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aR,6R,12aR)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID69471119
Molecular FormulaC35H41N5O8
Molecular Weight659.74 g/mol
Exact Mass659.30
IUPAC Name(4S,4aR,5S,5aR,6R,12aR)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(Nc3ncc(C4C5CC6CC(C5)CC4C6)[nH]3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C35H41N5O8/c1-12-17-4-5-18(38-34-37-11-19(39-34)21-15-7-13-6-14(9-15)10-16(21)8-13)27(41)22(17)28(42)23-20(12)29(43)25-26(40(2)3)30(44)24(33(36)47)32(46)35(25,48)31(23)45/h4-5,11-16,20-21,25-26,29,41-43,46,48H,6-10H2,1-3H3,(H2,36,47)(H2,37,38,39)/t12-,13?,14?,15?,16?,20+,21?,25+,26-,29-,35-/m0/s1
InChIKeyMOXOESSLDBNOOR-BDXXJRKRSA-N
XLogP2.50
TPSA222.33 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.74
LogP ≤ 52.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,4aR,5S,5aR,6R,12aR)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 69471119) is (4S,4aR,5S,5aR,6R,12aR)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aR)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aR,6R,12aR)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2ccc(Nc3ncc(C4C5CC6CC(C5)CC4C6)[nH]3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.
What is the InChIKey of (4S,4aR,5S,5aR,6R,12aR)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is MOXOESSLDBNOOR-BDXXJRKRSA-N. The full InChI is InChI=1S/C35H41N5O8/c1-12-17-4-5-18(38-34-37-11-19(39-34)21-15-7-13-6-14(9-15)10-16(21)8-13)27(41)22(17)28(42)23-20(12)29(43)25-26(40(2)3)30(44)24(33(36)47)32(46)35(25,48)31(23)45/h4-5,11-16,20-21,25-26,29,41-43,46,48H,6-10H2,1-3H3,(H2,36,47)(H2,37,38,39)/t12-,13?,14?,15?,16?,20+,21?,25+,26-,29-,35-/m0/s1.
What are the key properties of (4S,4aR,5S,5aR,6R,12aR)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aR,5S,5aR,6R,12aR)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 659.74 g/mol, XLogP of 2.50, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR,6R,12aR)-9-[[5-(2-adamantyl)-1H-imidazol-2-yl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 69471119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).