(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methyl-5-morpholin-4-ylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H38N2O9 — CID 58648131

IUPAC(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methyl-5-morpholin-4-ylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(C(C)(C)CCCN3CCOCC3)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/C30H38N2O9/c1-14-15-5-6-16(29(2,3)7-4-8-32-9-11-41-12-10-32)23(34)20(15)25(36)22-19(14)24(35)17-13-18(33)21(28(31)39)26(37)30(17,40)27(22)38/h5-6,14,17,19,24,34-37,40H,4,7-13H2,1-3H3,(H2,31,39)/t14-,17+,19+,24+,30+/m0/s1
InChIKeyJPPQKAGOUOLSNJ-YMURORLGSA-N
MW570.64 g/mol
LogP1.35
Rot. Bonds6

About (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methyl-5-morpholin-4-ylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methyl-5-morpholin-4-ylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58648131) has the molecular formula C30H38N2O9 and a molecular weight of 570.64 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methyl-5-morpholin-4-ylpentan-2-yl)-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-6-methyl-9-(2-methyl-5-morpholin-4-ylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58648131
Molecular FormulaC30H38N2O9
Molecular Weight570.64 g/mol
Exact Mass570.26
IUPAC Name(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methyl-5-morpholin-4-ylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC[C@H]1c2ccc(C(C)(C)CCCN3CCOCC3)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/C30H38N2O9/c1-14-15-5-6-16(29(2,3)7-4-8-32-9-11-41-12-10-32)23(34)20(15)25(36)22-19(14)24(35)17-13-18(33)21(28(31)39)26(37)30(17,40)27(22)38/h5-6,14,17,19,24,34-37,40H,4,7-13H2,1-3H3,(H2,31,39)/t14-,17+,19+,24+,30+/m0/s1
InChIKeyJPPQKAGOUOLSNJ-YMURORLGSA-N
XLogP1.35
TPSA190.85 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 51.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methyl-5-morpholin-4-ylpentan-2-yl)-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-6-methyl-9-(2-methyl-5-morpholin-4-ylpentan-2-yl)-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-6-methyl-9-(2-methyl-5-morpholin-4-ylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58648131) is (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methyl-5-morpholin-4-ylpentan-2-yl)-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-6-methyl-9-(2-methyl-5-morpholin-4-ylpentan-2-yl)-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-6-methyl-9-(2-methyl-5-morpholin-4-ylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2ccc(C(C)(C)CCCN3CCOCC3)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-6-methyl-9-(2-methyl-5-morpholin-4-ylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is JPPQKAGOUOLSNJ-YMURORLGSA-N. The full InChI is InChI=1S/C30H38N2O9/c1-14-15-5-6-16(29(2,3)7-4-8-32-9-11-41-12-10-32)23(34)20(15)25(36)22-19(14)24(35)17-13-18(33)21(28(31)39)26(37)30(17,40)27(22)38/h5-6,14,17,19,24,34-37,40H,4,7-13H2,1-3H3,(H2,31,39)/t14-,17+,19+,24+,30+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methyl-5-morpholin-4-ylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methyl-5-morpholin-4-ylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 570.64 g/mol, XLogP of 1.35, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methyl-5-morpholin-4-ylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58648131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).