(4S,4aS,5aR,12aR)-9-tert-butyl-7-(1-chloroethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H33ClN2O7 — CID 140505568

IUPAC(4S,4aS,5aR,12aR)-9-tert-butyl-7-(1-chloroethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(Cl)c1cc(C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C27H33ClN2O7/c1-10(28)12-9-15(26(2,3)4)20(31)17-13(12)7-11-8-14-19(30(5)6)22(33)18(25(29)36)24(35)27(14,37)23(34)16(11)21(17)32/h9-11,14,19,31-32,35,37H,7-8H2,1-6H3,(H2,29,36)/t10?,11-,14-,19-,27-/m0/s1
InChIKeyLMRGBQCPINCRPO-QVKIJMFISA-N
MW533.02 g/mol
LogP2.56
Rot. Bonds3

About (4S,4aS,5aR,12aR)-9-tert-butyl-7-(1-chloroethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-tert-butyl-7-(1-chloroethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 140505568) has the molecular formula C27H33ClN2O7 and a molecular weight of 533.02 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-tert-butyl-7-(1-chloroethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-9-tert-butyl-7-(1-chloroethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID140505568
Molecular FormulaC27H33ClN2O7
Molecular Weight533.02 g/mol
Exact Mass532.20
IUPAC Name(4S,4aS,5aR,12aR)-9-tert-butyl-7-(1-chloroethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(Cl)c1cc(C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C27H33ClN2O7/c1-10(28)12-9-15(26(2,3)4)20(31)17-13(12)7-11-8-14-19(30(5)6)22(33)18(25(29)36)24(35)27(14,37)23(34)16(11)21(17)32/h9-11,14,19,31-32,35,37H,7-8H2,1-6H3,(H2,29,36)/t10?,11-,14-,19-,27-/m0/s1
InChIKeyLMRGBQCPINCRPO-QVKIJMFISA-N
XLogP2.56
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.02
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-9-tert-butyl-7-(1-chloroethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 136929524
(4S,4aS,5aR,12aR)-7-(aminomethyl)-4-(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 163707433
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91810538
[(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium
CID 59144436
(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-(4,4-dimethylpentanoylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 158846884
9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-quinolin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54699222
7-acetyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719194
(4aS,5aR,12aR)-4-(dimethylamino)-9-[(2,5-dimethylpyrrolidin-1-yl)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67522906
(6aR,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-3-(2-methylpropylamino)-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
CID 54730294
(4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476272
(4S,12aR)-7-amino-8-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54720939
(4S,12aR)-9-[(2-chloroacetyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54721252

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-tert-butyl-7-(1-chloroethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-9-tert-butyl-7-(1-chloroethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 140505568) is (4S,4aS,5aR,12aR)-9-tert-butyl-7-(1-chloroethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-9-tert-butyl-7-(1-chloroethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-9-tert-butyl-7-(1-chloroethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(Cl)c1cc(C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4S,4aS,5aR,12aR)-9-tert-butyl-7-(1-chloroethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is LMRGBQCPINCRPO-QVKIJMFISA-N. The full InChI is InChI=1S/C27H33ClN2O7/c1-10(28)12-9-15(26(2,3)4)20(31)17-13(12)7-11-8-14-19(30(5)6)22(33)18(25(29)36)24(35)27(14,37)23(34)16(11)21(17)32/h9-11,14,19,31-32,35,37H,7-8H2,1-6H3,(H2,29,36)/t10?,11-,14-,19-,27-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-9-tert-butyl-7-(1-chloroethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-9-tert-butyl-7-(1-chloroethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 533.02 g/mol, XLogP of 2.56, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-9-tert-butyl-7-(1-chloroethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).