(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H32N2O9 — CID 54708390

IUPAC(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCOc1cccc(C/C=C\c2ccc(O)c3c2CC2CC4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1O
InChIInChI=1S/C31H32N2O9/c1-33(2)24-18-13-16-12-17-14(6-4-7-15-8-5-9-20(42-3)25(15)35)10-11-19(34)22(17)26(36)21(16)28(38)31(18,41)29(39)23(27(24)37)30(32)40/h4-6,8-11,16,18,24,34-36,39,41H,7,12-13H2,1-3H3,(H2,32,40)/b6-4-/t16?,18?,24-,31-/m0/s1
InChIKeyMDNBQYGIHHAULL-CRKWCXRWSA-N
MW576.60 g/mol
LogP1.93
Rot. Bonds6

About (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54708390) has the molecular formula C31H32N2O9 and a molecular weight of 576.60 g/mol. Its IUPAC name is (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54708390
Molecular FormulaC31H32N2O9
Molecular Weight576.60 g/mol
Exact Mass576.21
IUPAC Name(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCOc1cccc(C/C=C\c2ccc(O)c3c2CC2CC4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1O
InChIInChI=1S/C31H32N2O9/c1-33(2)24-18-13-16-12-17-14(6-4-7-15-8-5-9-20(42-3)25(15)35)10-11-19(34)22(17)26(36)21(16)28(38)31(18,41)29(39)23(27(24)37)30(32)40/h4-6,8-11,16,18,24,34-36,39,41H,7,12-13H2,1-3H3,(H2,32,40)/b6-4-/t16?,18?,24-,31-/m0/s1
InChIKeyMDNBQYGIHHAULL-CRKWCXRWSA-N
XLogP1.93
TPSA190.85 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.60
LogP ≤ 51.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691946
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 90196709
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylideneamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 149299230
4-(dimethylamino)-7-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691984
(4R,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475950
(4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680246
(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54685538
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(4-methylpiperidin-1-yl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58676908
(4R,4aS,5aR,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476250
(4R,4aR,5aS,12aS)-7-[(E)-2-(4-bromophenyl)ethenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461272
7-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680933
diethyl (Z,4Z)-4-[[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methylidene]-2-iodopent-2-enedioate
CID 54680455

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54708390) is (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COc1cccc(C/C=C\c2ccc(O)c3c2CC2CC4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1O.
What is the InChIKey of (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is MDNBQYGIHHAULL-CRKWCXRWSA-N. The full InChI is InChI=1S/C31H32N2O9/c1-33(2)24-18-13-16-12-17-14(6-4-7-15-8-5-9-20(42-3)25(15)35)10-11-19(34)22(17)26(36)21(16)28(38)31(18,41)29(39)23(27(24)37)30(32)40/h4-6,8-11,16,18,24,34-36,39,41H,7,12-13H2,1-3H3,(H2,32,40)/b6-4-/t16?,18?,24-,31-/m0/s1.
What are the key properties of (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 576.60 g/mol, XLogP of 1.93, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-3-(2-hydroxy-3-methoxyphenyl)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54708390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).