(4R,4aS,5aS,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-9-[2-(4-methylphenyl)ethenyl]-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione

C38H44O6 — CID 90960763

IUPAC(4R,4aS,5aS,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-9-[2-(4-methylphenyl)ethenyl]-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione
SMILESCC(=O)C1=C(C)[C@@H](C(C)C)[C@]2(C)C[C@]3(C)Cc4c(C(C)C)cc(C=Cc5ccc(C)cc5)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C38H44O6/c1-19(2)26-16-25(15-14-24-12-10-21(5)11-13-24)32(40)29-27(26)17-36(8)18-37(9)30(20(3)4)22(6)28(23(7)39)34(42)38(37,44)35(43)31(36)33(29)41/h10-16,19-20,30-31,40,44H,17-18H2,1-9H3/t30-,31?,36+,37+,38-/m1/s1
InChIKeyULOGSWANKZLPTI-PTMUELFOSA-N
MW596.76 g/mol
LogP6.83
Rot. Bonds5

About (4R,4aS,5aS,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-9-[2-(4-methylphenyl)ethenyl]-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione

(4R,4aS,5aS,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-9-[2-(4-methylphenyl)ethenyl]-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione (PubChem CID 90960763) has the molecular formula C38H44O6 and a molecular weight of 596.76 g/mol. Its IUPAC name is (4R,4aS,5aS,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-9-[2-(4-methylphenyl)ethenyl]-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione.

Molecular Properties

Compound Name(4R,4aS,5aS,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-9-[2-(4-methylphenyl)ethenyl]-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione
PubChem CID90960763
Molecular FormulaC38H44O6
Molecular Weight596.76 g/mol
Exact Mass596.31
IUPAC Name(4R,4aS,5aS,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-9-[2-(4-methylphenyl)ethenyl]-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione
SMILESCC(=O)C1=C(C)[C@@H](C(C)C)[C@]2(C)C[C@]3(C)Cc4c(C(C)C)cc(C=Cc5ccc(C)cc5)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C38H44O6/c1-19(2)26-16-25(15-14-24-12-10-21(5)11-13-24)32(40)29-27(26)17-36(8)18-37(9)30(20(3)4)22(6)28(23(7)39)34(42)38(37,44)35(43)31(36)33(29)41/h10-16,19-20,30-31,40,44H,17-18H2,1-9H3/t30-,31?,36+,37+,38-/m1/s1
InChIKeyULOGSWANKZLPTI-PTMUELFOSA-N
XLogP6.83
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(4R,4aS,5aS,12aS)-2-acetyl-9-(4-acetylphenyl)-10,12a-dihydroxy-3,4a,5a-trimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione
CID 91146129
(4aR,5aR,12aR)-2-acetyl-9-[3-(4-acetylphenyl)-2-oxopropyl]-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123331944
(4aR,5aR,12aR)-2-acetyl-9-[3-(3-acetyl-4-fluorophenyl)-2-oxopropyl]-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123336551
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxopentyl)-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123737829
(4aR,5aR,12aR)-2-acetyl-9-(2,3-dihydro-1-benzofuran-6-yl)-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123808249
2-methylpropyl 2-(9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl)acetate
CID 123708548
(4aR,5aR,12aR)-2-acetyl-12a-hydroxy-4a,5a-dimethyl-3,10-bis(phenylmethoxy)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione
CID 123918692
ethyl 4-[2-[(5aR,6aR,10aR)-9-acetyl-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-4,7-di(propan-2-yl)-5,6,7,11a-tetrahydrotetracen-2-yl]ethyl]cyclopenta-1,4-diene-1-carboxylate
CID 123641282
2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-[(E)-2-(4-methylphenyl)ethenyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione
CID 118015902
(4aR,5aR,12aR)-2-acetyl-10-butoxy-12a-hydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123456309
2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-[2-(4-methylphenyl)ethenyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione
CID 123213159
(4aR,5aR,12aR)-2-acetyl-9-[2-(cyclohexen-1-yl)ethynyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-7-(4-propan-2-ylphenyl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123892314

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aS,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-9-[2-(4-methylphenyl)ethenyl]-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione?
The IUPAC name of (4R,4aS,5aS,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-9-[2-(4-methylphenyl)ethenyl]-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione (CID 90960763) is (4R,4aS,5aS,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-9-[2-(4-methylphenyl)ethenyl]-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione.
What is the SMILES notation for (4R,4aS,5aS,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-9-[2-(4-methylphenyl)ethenyl]-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione?
The canonical SMILES for (4R,4aS,5aS,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-9-[2-(4-methylphenyl)ethenyl]-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione is CC(=O)C1=C(C)[C@@H](C(C)C)[C@]2(C)C[C@]3(C)Cc4c(C(C)C)cc(C=Cc5ccc(C)cc5)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4R,4aS,5aS,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-9-[2-(4-methylphenyl)ethenyl]-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione?
The InChIKey is ULOGSWANKZLPTI-PTMUELFOSA-N. The full InChI is InChI=1S/C38H44O6/c1-19(2)26-16-25(15-14-24-12-10-21(5)11-13-24)32(40)29-27(26)17-36(8)18-37(9)30(20(3)4)22(6)28(23(7)39)34(42)38(37,44)35(43)31(36)33(29)41/h10-16,19-20,30-31,40,44H,17-18H2,1-9H3/t30-,31?,36+,37+,38-/m1/s1.
What are the key properties of (4R,4aS,5aS,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-9-[2-(4-methylphenyl)ethenyl]-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione?
(4R,4aS,5aS,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-9-[2-(4-methylphenyl)ethenyl]-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione has a molecular weight of 596.76 g/mol, XLogP of 6.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5aS,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-9-[2-(4-methylphenyl)ethenyl]-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione is sourced from PubChem (CID 90960763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).