(4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C28H27NO6 — CID 163555865

IUPAC(4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCc1ccc(CCc2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)C4C(=O)C2=C3O)cc1
InChIInChI=1S/C28H27NO6/c1-13-2-4-14(5-3-13)6-7-15-8-9-19(30)23-18(15)11-16-10-17-12-20(31)24(28(29)35)27(34)22(17)25(32)21(16)26(23)33/h2-5,8-9,16-17,22,30,33-34H,6-7,10-12H2,1H3,(H2,29,35)/t16-,17+,22?/m1/s1
InChIKeyVZMVITLEJYNQDP-KDPSSXBDSA-N
MW473.53 g/mol
LogP3.40
Rot. Bonds4

About (4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

(4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 163555865) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is (4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID163555865
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name(4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCc1ccc(CCc2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)C4C(=O)C2=C3O)cc1
InChIInChI=1S/C28H27NO6/c1-13-2-4-14(5-3-13)6-7-15-8-9-19(30)23-18(15)11-16-10-17-12-20(31)24(28(29)35)27(34)22(17)25(32)21(16)26(23)33/h2-5,8-9,16-17,22,30,33-34H,6-7,10-12H2,1H3,(H2,29,35)/t16-,17+,22?/m1/s1
InChIKeyVZMVITLEJYNQDP-KDPSSXBDSA-N
XLogP3.40
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,10,11-trihydroxy-7-[(2-methylbutylamino)methyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118082225
1,10,11-trihydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 67557598
(4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118952002
(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54688831
7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118082266
9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid
CID 166899144
3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
CID 118083515
4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 158516644
1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70801795
1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118083535
3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
CID 118083202
(4aS,11aR,12aS)-3-acetyl-4,4a,5,7-tetrahydroxy-10-[2-(4-methylphenyl)ethyl]-5,5a,11,11a,12,12a-hexahydro-1H-tetracene-2,6-dione
CID 118015895

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 163555865) is (4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is Cc1ccc(CCc2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)C4C(=O)C2=C3O)cc1.
What is the InChIKey of (4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is VZMVITLEJYNQDP-KDPSSXBDSA-N. The full InChI is InChI=1S/C28H27NO6/c1-13-2-4-14(5-3-13)6-7-15-8-9-19(30)23-18(15)11-16-10-17-12-20(31)24(28(29)35)27(34)22(17)25(32)21(16)26(23)33/h2-5,8-9,16-17,22,30,33-34H,6-7,10-12H2,1H3,(H2,29,35)/t16-,17+,22?/m1/s1.
What are the key properties of (4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
(4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 473.53 g/mol, XLogP of 3.40, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 163555865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).