(4aS,5aR,12aR)-9-(2-cyclohexylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H31NO7 — CID 158162852

IUPAC(4aS,5aR,12aR)-9-(2-cyclohexylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(CCC5CCCCC5)c4O)C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C27H31NO7/c28-26(34)21-18(29)12-17-11-16-10-15-9-8-14(7-6-13-4-2-1-3-5-13)22(30)19(15)23(31)20(16)24(32)27(17,35)25(21)33/h8-9,13,16-17,30-31,33,35H,1-7,10-12H2,(H2,28,34)/t16-,17-,27-/m0/s1
InChIKeyTUMLQJWULQNALZ-FXUCQVAHSA-N
MW481.55 g/mol
LogP2.94
Rot. Bonds4

About (4aS,5aR,12aR)-9-(2-cyclohexylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-9-(2-cyclohexylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 158162852) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is (4aS,5aR,12aR)-9-(2-cyclohexylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-9-(2-cyclohexylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID158162852
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Name(4aS,5aR,12aR)-9-(2-cyclohexylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(CCC5CCCCC5)c4O)C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C27H31NO7/c28-26(34)21-18(29)12-17-11-16-10-15-9-8-14(7-6-13-4-2-1-3-5-13)22(30)19(15)23(31)20(16)24(32)27(17,35)25(21)33/h8-9,13,16-17,30-31,33,35H,1-7,10-12H2,(H2,28,34)/t16-,17-,27-/m0/s1
InChIKeyTUMLQJWULQNALZ-FXUCQVAHSA-N
XLogP2.94
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-9-(2-cyclohexylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4aS,5aR,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647786
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118085380
(4aS,5aR,12aR)-9-(cyclohexylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505539
(4aS,5aR,12aR)-9-amino-8-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680465
(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
(4aS,5aR,12aR)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229224
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698432
7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722790
1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722301
(4aS,12aR)-8-[[2-cyclohexylethyl(ethyl)amino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126598205
(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)-9-amino-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648350

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-9-(2-cyclohexylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-9-(2-cyclohexylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 158162852) is (4aS,5aR,12aR)-9-(2-cyclohexylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-9-(2-cyclohexylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-9-(2-cyclohexylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(CCC5CCCCC5)c4O)C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of (4aS,5aR,12aR)-9-(2-cyclohexylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is TUMLQJWULQNALZ-FXUCQVAHSA-N. The full InChI is InChI=1S/C27H31NO7/c28-26(34)21-18(29)12-17-11-16-10-15-9-8-14(7-6-13-4-2-1-3-5-13)22(30)19(15)23(31)20(16)24(32)27(17,35)25(21)33/h8-9,13,16-17,30-31,33,35H,1-7,10-12H2,(H2,28,34)/t16-,17-,27-/m0/s1.
What are the key properties of (4aS,5aR,12aR)-9-(2-cyclohexylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-9-(2-cyclohexylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 2.94, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-9-(2-cyclohexylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 158162852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).