(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-9-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C34H41N3O9 — CID 134184580

IUPAC(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-9-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCOc1ccc(CN2CCCC2)cc1-c1ccc2c(c1O)C(O)=C1C(=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]1[C@H]2C
InChIInChI=1S/C34H41N3O9/c1-15-17-8-9-18(19-13-16(7-10-20(19)46-4)14-37-11-5-6-12-37)27(38)22(17)28(39)23-21(15)29(40)25-26(36(2)3)30(41)24(33(35)44)32(43)34(25,45)31(23)42/h7-10,13,15,21,24-26,29-30,38-41,45H,5-6,11-12,14H2,1-4H3,(H2,35,44)/t15-,21+,24?,25+,26-,29-,30?,34-/m0/s1
InChIKeyCAUOKHXUVBGOOG-TYSXURODSA-N
MW635.71 g/mol
LogP0.93
Rot. Bonds6

About (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-9-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-9-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184580) has the molecular formula C34H41N3O9 and a molecular weight of 635.71 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-9-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-9-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
PubChem CID134184580
Molecular FormulaC34H41N3O9
Molecular Weight635.71 g/mol
Exact Mass635.28
IUPAC Name(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-9-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCOc1ccc(CN2CCCC2)cc1-c1ccc2c(c1O)C(O)=C1C(=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]1[C@H]2C
InChIInChI=1S/C34H41N3O9/c1-15-17-8-9-18(19-13-16(7-10-20(19)46-4)14-37-11-5-6-12-37)27(38)22(17)28(39)23-21(15)29(40)25-26(36(2)3)30(41)24(33(35)44)32(43)34(25,45)31(23)42/h7-10,13,15,21,24-26,29-30,38-41,45H,5-6,11-12,14H2,1-4H3,(H2,35,44)/t15-,21+,24?,25+,26-,29-,30?,34-/m0/s1
InChIKeyCAUOKHXUVBGOOG-TYSXURODSA-N
XLogP0.93
TPSA194.09 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.71
LogP ≤ 50.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-9-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-6-methyl-9-(2-methylpentan-2-yl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 126547650
[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] 2-(4-aminophenyl)acetate
CID 126547724
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58632477
(4S,5S,12aR)-6-benzyl-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 59925412
(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123266040
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54690002
1,5,10,11,12a-pentahydroxy-6-methyl-9-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722354
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54705038
(2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 98122311
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-(piperidin-1-ylmethyl)-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134185051
(4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91059567
(4R,4aS,5R,5aS,6S,12aS)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
CID 158860436

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-9-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-9-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184580) is (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-9-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-9-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-9-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is COc1ccc(CN2CCCC2)cc1-c1ccc2c(c1O)C(O)=C1C(=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]1[C@H]2C.
What is the InChIKey of (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-9-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is CAUOKHXUVBGOOG-TYSXURODSA-N. The full InChI is InChI=1S/C34H41N3O9/c1-15-17-8-9-18(19-13-16(7-10-20(19)46-4)14-37-11-5-6-12-37)27(38)22(17)28(39)23-21(15)29(40)25-26(36(2)3)30(41)24(33(35)44)32(43)34(25,45)31(23)42/h7-10,13,15,21,24-26,29-30,38-41,45H,5-6,11-12,14H2,1-4H3,(H2,35,44)/t15-,21+,24?,25+,26-,29-,30?,34-/m0/s1.
What are the key properties of (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-9-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-9-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 635.71 g/mol, XLogP of 0.93, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-9-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).