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

C25H26ClNO7 — CID 88958214

IUPAC(5aR,12aR)-7-[(Z)-2-chlorohex-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCC/C(Cl)=C/c1ccc(O)c2c1C[C@H]1CC3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C25H26ClNO7/c1-2-3-4-14(26)8-11-5-6-16(28)19-15(11)9-12-7-13-10-17(29)20(24(27)33)23(32)25(13,34)22(31)18(12)21(19)30/h5-6,8,12-13,28,30,32,34H,2-4,7,9-10H2,1H3,(H2,27,33)/b14-8-/t12-,13?,25+/m1/s1
InChIKeyJCZGVOOJUXHAGA-JAZVDXMYSA-N
MW487.94 g/mol
LogP3.19
Rot. Bonds5

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

(5aR,12aR)-7-[(Z)-2-chlorohex-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 88958214) has the molecular formula C25H26ClNO7 and a molecular weight of 487.94 g/mol. Its IUPAC name is (5aR,12aR)-7-[(Z)-2-chlorohex-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(5aR,12aR)-7-[(Z)-2-chlorohex-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID88958214
Molecular FormulaC25H26ClNO7
Molecular Weight487.94 g/mol
Exact Mass487.14
IUPAC Name(5aR,12aR)-7-[(Z)-2-chlorohex-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCC/C(Cl)=C/c1ccc(O)c2c1C[C@H]1CC3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C25H26ClNO7/c1-2-3-4-14(26)8-11-5-6-16(28)19-15(11)9-12-7-13-10-17(29)20(24(27)33)23(32)25(13,34)22(31)18(12)21(19)30/h5-6,8,12-13,28,30,32,34H,2-4,7,9-10H2,1H3,(H2,27,33)/b14-8-/t12-,13?,25+/m1/s1
InChIKeyJCZGVOOJUXHAGA-JAZVDXMYSA-N
XLogP3.19
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4aR,11aR,12aS)-3-(1-aminoethenyl)-4,4a,6,7-tetrahydroxy-10-[(E)-2-methylhex-1-enyl]-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680506
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[(E)-4-methyl-3-oxopent-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505507
(4aS,5aR,12aR)-7-[(E)-2-(4-chlorophenyl)ethenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505455
(4aS,5aR,12aR)-7-but-1-en-3-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 159936133
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505490
(12aR)-7-[[ethyl(formyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653953
methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate
CID 54723045
(4aS,5aR,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229495
(4aS,5aR,12aR)-7-(3,3-dimethylbutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647395
7-(acetamidomethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722586
7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229131

Frequently Asked Questions

What is the IUPAC name of (5aR,12aR)-7-[(Z)-2-chlorohex-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (5aR,12aR)-7-[(Z)-2-chlorohex-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 88958214) is (5aR,12aR)-7-[(Z)-2-chlorohex-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (5aR,12aR)-7-[(Z)-2-chlorohex-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (5aR,12aR)-7-[(Z)-2-chlorohex-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCC/C(Cl)=C/c1ccc(O)c2c1C[C@H]1CC3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (5aR,12aR)-7-[(Z)-2-chlorohex-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is JCZGVOOJUXHAGA-JAZVDXMYSA-N. The full InChI is InChI=1S/C25H26ClNO7/c1-2-3-4-14(26)8-11-5-6-16(28)19-15(11)9-12-7-13-10-17(29)20(24(27)33)23(32)25(13,34)22(31)18(12)21(19)30/h5-6,8,12-13,28,30,32,34H,2-4,7,9-10H2,1H3,(H2,27,33)/b14-8-/t12-,13?,25+/m1/s1.
What are the key properties of (5aR,12aR)-7-[(Z)-2-chlorohex-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(5aR,12aR)-7-[(Z)-2-chlorohex-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 487.94 g/mol, XLogP of 3.19, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,12aR)-7-[(Z)-2-chlorohex-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 88958214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).