(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C34H39N3O8 — CID 89060483

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC=C(C)c1cc(-c2cc(CN(C)C)ccc2OC)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C34H39N3O8/c1-15(2)18-13-19(20-10-16(14-36(3)4)8-9-23(20)45-7)21-11-17-12-22-27(37(5)6)30(40)26(33(35)43)32(42)34(22,44)31(41)24(17)29(39)25(21)28(18)38/h8-10,13,17,22,27,38-39,42,44H,1,11-12,14H2,2-7H3,(H2,35,43)/t17-,22-,27-,34-/m0/s1
InChIKeyLAZOEMRMLMHENE-LGYQHICXSA-N
MW617.70 g/mol
LogP2.73
Rot. Bonds7

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 89060483) has the molecular formula C34H39N3O8 and a molecular weight of 617.70 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID89060483
Molecular FormulaC34H39N3O8
Molecular Weight617.70 g/mol
Exact Mass617.27
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC=C(C)c1cc(-c2cc(CN(C)C)ccc2OC)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C34H39N3O8/c1-15(2)18-13-19(20-10-16(14-36(3)4)8-9-23(20)45-7)21-11-17-12-22-27(37(5)6)30(40)26(33(35)43)32(42)34(22,44)31(41)24(17)29(39)25(21)28(18)38/h8-10,13,17,22,27,38-39,42,44H,1,11-12,14H2,2-7H3,(H2,35,43)/t17-,22-,27-,34-/m0/s1
InChIKeyLAZOEMRMLMHENE-LGYQHICXSA-N
XLogP2.73
TPSA173.86 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.70
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aR,5aR,12aS)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475269
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59518807
(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54733775
(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-[(2-methylpropylamino)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 134170186
(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
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-[(2-methylpropylamino)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691971
ethyl 2-[[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]acetate
CID 137475990
(4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54705563
methyl 2-[[3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate
CID 134170188
(4S,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(hydroxymethyl)-7-methoxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 70832030
(4aS,5aR,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475303
9-tert-butyl-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722571

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 89060483) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C=C(C)c1cc(-c2cc(CN(C)C)ccc2OC)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is LAZOEMRMLMHENE-LGYQHICXSA-N. The full InChI is InChI=1S/C34H39N3O8/c1-15(2)18-13-19(20-10-16(14-36(3)4)8-9-23(20)45-7)21-11-17-12-22-27(37(5)6)30(40)26(33(35)43)32(42)34(22,44)31(41)24(17)29(39)25(21)28(18)38/h8-10,13,17,22,27,38-39,42,44H,1,11-12,14H2,2-7H3,(H2,35,43)/t17-,22-,27-,34-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 617.70 g/mol, XLogP of 2.73, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[5-[(dimethylamino)methyl]-2-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 89060483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).