(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

C42H46O7 — CID 123892314

IUPAC(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
SMILESCC(=O)C1C(=O)C(C(C)C)[C@@]2(C)C[C@@]3(C)Cc4c(-c5ccc(C(C)C)cc5)cc(C#CC5=CCCCC5)c(O)c4C(=O)C3C(=O)[C@@]2(O)C1=O
InChIInChI=1S/C42H46O7/c1-22(2)26-15-17-27(18-16-26)29-19-28(14-13-25-11-9-8-10-12-25)35(44)32-30(29)20-40(6)21-41(7)33(23(3)4)36(45)31(24(5)43)38(47)42(41,49)39(48)34(40)37(32)46/h11,15-19,22-23,31,33-34,44,49H,8-10,12,20-21H2,1-7H3/t31?,33?,34?,40-,41-,42+/m1/s1
InChIKeyILMXWNUNQQMBQK-SJBUPKBVSA-N
MW662.82 g/mol
LogP6.74
Rot. Bonds4

About (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

(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 (PubChem CID 123892314) has the molecular formula C42H46O7 and a molecular weight of 662.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123892314
Molecular FormulaC42H46O7
Molecular Weight662.82 g/mol
Exact Mass662.32
IUPAC Name(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
SMILESCC(=O)C1C(=O)C(C(C)C)[C@@]2(C)C[C@@]3(C)Cc4c(-c5ccc(C(C)C)cc5)cc(C#CC5=CCCCC5)c(O)c4C(=O)C3C(=O)[C@@]2(O)C1=O
InChIInChI=1S/C42H46O7/c1-22(2)26-15-17-27(18-16-26)29-19-28(14-13-25-11-9-8-10-12-25)35(44)32-30(29)20-40(6)21-41(7)33(23(3)4)36(45)31(24(5)43)38(47)42(41,49)39(48)34(40)37(32)46/h11,15-19,22-23,31,33-34,44,49H,8-10,12,20-21H2,1-7H3/t31?,33?,34?,40-,41-,42+/m1/s1
InChIKeyILMXWNUNQQMBQK-SJBUPKBVSA-N
XLogP6.74
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.82
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(4aR,5aR,12aR)-2-acetyl-7-[2-(cyclohexen-1-yl)ethynyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123422596
(4aR,5aR,12aR)-2-acetyl-7-ethyl-9-[2-(4-ethylphenyl)ethynyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123674041
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-(4-pentylphenyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123243119
(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
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[4-(5-methyl-2-oxohexyl)phenyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123196303
(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-7-(3-ethyl-4-propylphenyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123211888
(4aR,5aR,12aR)-2-acetyl-7-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123592779
(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-10,12a-dihydroxy-7-[3-(3-methoxy-2-oxopropyl)phenyl]-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123281884
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)C1C(=O)C(C(C)C)[C@@]2(C)C[C@@]3(C)Cc4c(-c5ccc(C(C)C)cc5)cc(C#CC5=CCCCC5)c(O)c4C(=O)C3C(=O)[C@@]2(O)C1=O.
What is the InChIKey of (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?
The InChIKey is ILMXWNUNQQMBQK-SJBUPKBVSA-N. The full InChI is InChI=1S/C42H46O7/c1-22(2)26-15-17-27(18-16-26)29-19-28(14-13-25-11-9-8-10-12-25)35(44)32-30(29)20-40(6)21-41(7)33(23(3)4)36(45)31(24(5)43)38(47)42(41,49)39(48)34(40)37(32)46/h11,15-19,22-23,31,33-34,44,49H,8-10,12,20-21H2,1-7H3/t31?,33?,34?,40-,41-,42+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 662.82 g/mol, XLogP of 6.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123892314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).