(4aR,5aR,12aR)-2-acetyl-7-[4-[(4-but-1-en-2-ylcyclohexyl)methyl]phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

C42H50O7 — CID 123363142

About (4aR,5aR,12aR)-2-acetyl-7-[4-[(4-but-1-en-2-ylcyclohexyl)methyl]phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

(4aR,5aR,12aR)-2-acetyl-7-[4-[(4-but-1-en-2-ylcyclohexyl)methyl]phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (PubChem CID 123363142) has the molecular formula C42H50O7 and a molecular weight of 666.85 g/mol. Its IUPAC name is (4aR,5aR,12aR)-2-acetyl-7-[4-[(4-but-1-en-2-ylcyclohexyl)methyl]phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.

Molecular Properties

• Compound Name: (4aR,5aR,12aR)-2-acetyl-7-[4-[(4-but-1-en-2-ylcyclohexyl)methyl]phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
• PubChem CID: 123363142
• Molecular Formula: C42H50O7
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.36
• IUPAC Name: (4aR,5aR,12aR)-2-acetyl-7-[4-[(4-but-1-en-2-ylcyclohexyl)methyl]phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
• SMILES: C=C(CC)C1CCC(Cc2ccc(-c3ccc(O)c4c3C[C@]3(C)C[C@]5(C)C(C(C)C)C(=O)C(C(C)=O)C(=O)[C@]5(O)C(=O)C3C4=O)cc2)CC1
• InChI: InChI=1S/C42H50O7/c1-8-23(4)27-13-9-25(10-14-27)19-26-11-15-28(16-12-26)29-17-18-31(44)33-30(29)20-40(6)21-41(7)34(22(2)3)36(45)32(24(5)43)38(47)42(41,49)39(48)35(40)37(33)46/h11-12,15-18,22,25,27,32,34-35,44,49H,4,8-10,13-14,19-21H2,1-3,5-7H3/t25?,27?,32?,34?,35?,40-,41-,42+/m1/s1
• InChIKey: SGEHUUPEOSXLSC-JIGMFZGYSA-N
• XLogP: 7.07
• TPSA: 125.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,5aR,12aR)-2-acetyl-7-[4-[(4-but-1-en-2-ylcyclohexyl)methyl]phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

The IUPAC name of (4aR,5aR,12aR)-2-acetyl-7-[4-[(4-but-1-en-2-ylcyclohexyl)methyl]phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (CID 123363142) is (4aR,5aR,12aR)-2-acetyl-7-[4-[(4-but-1-en-2-ylcyclohexyl)methyl]phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.

What is the SMILES notation for (4aR,5aR,12aR)-2-acetyl-7-[4-[(4-but-1-en-2-ylcyclohexyl)methyl]phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

The canonical SMILES for (4aR,5aR,12aR)-2-acetyl-7-[4-[(4-but-1-en-2-ylcyclohexyl)methyl]phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is C=C(CC)C1CCC(Cc2ccc(-c3ccc(O)c4c3C[C@]3(C)C[C@]5(C)C(C(C)C)C(=O)C(C(C)=O)C(=O)[C@]5(O)C(=O)C3C4=O)cc2)CC1.

What is the InChIKey of (4aR,5aR,12aR)-2-acetyl-7-[4-[(4-but-1-en-2-ylcyclohexyl)methyl]phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

The InChIKey is SGEHUUPEOSXLSC-JIGMFZGYSA-N. The full InChI is InChI=1S/C42H50O7/c1-8-23(4)27-13-9-25(10-14-27)19-26-11-15-28(16-12-26)29-17-18-31(44)33-30(29)20-40(6)21-41(7)34(22(2)3)36(45)32(24(5)43)38(47)42(41,49)39(48)35(40)37(33)46/h11-12,15-18,22,25,27,32,34-35,44,49H,4,8-10,13-14,19-21H2,1-3,5-7H3/t25?,27?,32?,34?,35?,40-,41-,42+/m1/s1.

What are the key properties of (4aR,5aR,12aR)-2-acetyl-7-[4-[(4-but-1-en-2-ylcyclohexyl)methyl]phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

(4aR,5aR,12aR)-2-acetyl-7-[4-[(4-but-1-en-2-ylcyclohexyl)methyl]phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone has a molecular weight of 666.85 g/mol, XLogP of 7.07, 7 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-7-[4-[(4-but-1-en-2-ylcyclohexyl)methyl]phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is sourced from PubChem (CID 123363142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).