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

C39H40N2O9 — CID 69470853

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methoxycyclohexyl)ethynyl]-9-[2-(4-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCOc1ccc(C#Cc2cc(C#CC3CCC(OC)CC3)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1
InChIInChI=1S/C39H40N2O9/c1-41(2)32-28-19-24-18-27-22(11-5-20-7-13-25(49-3)14-8-20)17-23(12-6-21-9-15-26(50-4)16-10-21)33(42)30(27)34(43)29(24)36(45)39(28,48)37(46)31(35(32)44)38(40)47/h9-10,15-17,20,24-25,28,32,42-43,46,48H,7-8,13-14,18-19H2,1-4H3,(H2,40,47)/t20?,24-,25?,28-,32-,39-/m0/s1
InChIKeyQXUXEYJKVXNFJL-JFLGVNGYSA-N
MW680.75 g/mol
LogP2.93
Rot. Bonds4

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methoxycyclohexyl)ethynyl]-9-[2-(4-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 69470853) has the molecular formula C39H40N2O9 and a molecular weight of 680.75 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methoxycyclohexyl)ethynyl]-9-[2-(4-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methoxycyclohexyl)ethynyl]-9-[2-(4-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID69470853
Molecular FormulaC39H40N2O9
Molecular Weight680.75 g/mol
Exact Mass680.27
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methoxycyclohexyl)ethynyl]-9-[2-(4-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCOc1ccc(C#Cc2cc(C#CC3CCC(OC)CC3)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1
InChIInChI=1S/C39H40N2O9/c1-41(2)32-28-19-24-18-27-22(11-5-20-7-13-25(49-3)14-8-20)17-23(12-6-21-9-15-26(50-4)16-10-21)33(42)30(27)34(43)29(24)36(45)39(28,48)37(46)31(35(32)44)38(40)47/h9-10,15-17,20,24-25,28,32,42-43,46,48H,7-8,13-14,18-19H2,1-4H3,(H2,40,47)/t20?,24-,25?,28-,32-,39-/m0/s1
InChIKeyQXUXEYJKVXNFJL-JFLGVNGYSA-N
XLogP2.93
TPSA179.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.75
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methoxycyclohexyl)ethynyl]-9-[2-(4-methoxyphenyl)ethynyl]-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-[2-(4-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691938
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691934
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-ynyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54704457
4,7-bis(dimethylamino)-9-(2-fluoroethynyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680251
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(2-pyridin-3-ylethynyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476458
7-[2-(4-acetamidophenyl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54692031
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(3-hydroxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691932
(4S,4aS,5aR,12aR)-9-but-1-ynyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58676822
(4aR,5aS,12aS)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methoxyphenyl)carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461322
3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-ynoic acid
CID 54691894
4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681056
(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 68633810

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methoxycyclohexyl)ethynyl]-9-[2-(4-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methoxycyclohexyl)ethynyl]-9-[2-(4-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 69470853) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methoxycyclohexyl)ethynyl]-9-[2-(4-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methoxycyclohexyl)ethynyl]-9-[2-(4-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methoxycyclohexyl)ethynyl]-9-[2-(4-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COc1ccc(C#Cc2cc(C#CC3CCC(OC)CC3)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methoxycyclohexyl)ethynyl]-9-[2-(4-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is QXUXEYJKVXNFJL-JFLGVNGYSA-N. The full InChI is InChI=1S/C39H40N2O9/c1-41(2)32-28-19-24-18-27-22(11-5-20-7-13-25(49-3)14-8-20)17-23(12-6-21-9-15-26(50-4)16-10-21)33(42)30(27)34(43)29(24)36(45)39(28,48)37(46)31(35(32)44)38(40)47/h9-10,15-17,20,24-25,28,32,42-43,46,48H,7-8,13-14,18-19H2,1-4H3,(H2,40,47)/t20?,24-,25?,28-,32-,39-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methoxycyclohexyl)ethynyl]-9-[2-(4-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methoxycyclohexyl)ethynyl]-9-[2-(4-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 680.75 g/mol, XLogP of 2.93, 4 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)-1,10,11,12a-tetrahydroxy-7-[2-(4-methoxycyclohexyl)ethynyl]-9-[2-(4-methoxyphenyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 69470853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).