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

C36H40N4O8 — CID 58627509

IUPAC(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(NC(c3ccccc3)C(C)(C)CCCn3ccnc3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C36H40N4O8/c1-18-20-10-11-22(39-31(19-8-5-4-6-9-19)35(2,3)12-7-14-40-15-13-38-17-40)29(43)25(20)30(44)27-24(18)28(42)21-16-23(41)26(34(37)47)32(45)36(21,48)33(27)46/h4-6,8-11,13,15,17-18,21,24,28,31,39,42-45,48H,7,12,14,16H2,1-3H3,(H2,37,47)/t18-,21+,24+,28+,31?,36+/m0/s1
InChIKeyTXGBAASLGAMONC-JFRJIKONSA-N
MW656.74 g/mol
LogP3.81
Rot. Bonds9

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

(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58627509) has the molecular formula C36H40N4O8 and a molecular weight of 656.74 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58627509
Molecular FormulaC36H40N4O8
Molecular Weight656.74 g/mol
Exact Mass656.28
IUPAC Name(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(NC(c3ccccc3)C(C)(C)CCCn3ccnc3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C36H40N4O8/c1-18-20-10-11-22(39-31(19-8-5-4-6-9-19)35(2,3)12-7-14-40-15-13-38-17-40)29(43)25(20)30(44)27-24(18)28(42)21-16-23(41)26(34(37)47)32(45)36(21,48)33(27)46/h4-6,8-11,13,15,17-18,21,24,28,31,39,42-45,48H,7,12,14,16H2,1-3H3,(H2,37,47)/t18-,21+,24+,28+,31?,36+/m0/s1
InChIKeyTXGBAASLGAMONC-JFRJIKONSA-N
XLogP3.81
TPSA208.23 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 53.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-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 (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58627509) is (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2ccc(NC(c3ccccc3)C(C)(C)CCCn3ccnc3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21.
What is the InChIKey of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is TXGBAASLGAMONC-JFRJIKONSA-N. The full InChI is InChI=1S/C36H40N4O8/c1-18-20-10-11-22(39-31(19-8-5-4-6-9-19)35(2,3)12-7-14-40-15-13-38-17-40)29(43)25(20)30(44)27-24(18)28(42)21-16-23(41)26(34(37)47)32(45)36(21,48)33(27)46/h4-6,8-11,13,15,17-18,21,24,28,31,39,42-45,48H,7,12,14,16H2,1-3H3,(H2,37,47)/t18-,21+,24+,28+,31?,36+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 656.74 g/mol, XLogP of 3.81, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-9-[(5-imidazol-1-yl-2,2-dimethyl-1-phenylpentyl)amino]-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58627509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).