(4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylidenehexyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione

C39H46O3 — CID 122680284

IUPAC(4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylidenehexyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione
SMILESC=C(CCCC)Cc1ccc(-c2ccc(C)c3c2C[C@]2(C)C[C@]4(C)CC(C)=C(C(C)=O)C(=O)[C@]4(C)C(C)=C2C3=O)cc1
InChIInChI=1S/C39H46O3/c1-10-11-12-23(2)19-28-14-16-29(17-15-28)30-18-13-24(3)33-31(30)21-37(7)22-38(8)20-25(4)32(27(6)40)36(42)39(38,9)26(5)34(37)35(33)41/h13-18H,2,10-12,19-22H2,1,3-9H3/t37-,38+,39+/m1/s1
InChIKeyQMBGNBCKTLVBEA-VFBMNZBOSA-N
MW562.79 g/mol
LogP9.31
Rot. Bonds7

About (4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylidenehexyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione

(4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylidenehexyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione (PubChem CID 122680284) has the molecular formula C39H46O3 and a molecular weight of 562.79 g/mol. Its IUPAC name is (4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylidenehexyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione.

Molecular Properties

Compound Name(4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylidenehexyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione
PubChem CID122680284
Molecular FormulaC39H46O3
Molecular Weight562.79 g/mol
Exact Mass562.34
IUPAC Name(4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylidenehexyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione
SMILESC=C(CCCC)Cc1ccc(-c2ccc(C)c3c2C[C@]2(C)C[C@]4(C)CC(C)=C(C(C)=O)C(=O)[C@]4(C)C(C)=C2C3=O)cc1
InChIInChI=1S/C39H46O3/c1-10-11-12-23(2)19-28-14-16-29(17-15-28)30-18-13-24(3)33-31(30)21-37(7)22-38(8)20-25(4)32(27(6)40)36(42)39(38,9)26(5)34(37)35(33)41/h13-18H,2,10-12,19-22H2,1,3-9H3/t37-,38+,39+/m1/s1
InChIKeyQMBGNBCKTLVBEA-VFBMNZBOSA-N
XLogP9.31
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylidenehexyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione?
The IUPAC name of (4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylidenehexyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione (CID 122680284) is (4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylidenehexyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione.
What is the SMILES notation for (4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylidenehexyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione?
The canonical SMILES for (4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylidenehexyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione is C=C(CCCC)Cc1ccc(-c2ccc(C)c3c2C[C@]2(C)C[C@]4(C)CC(C)=C(C(C)=O)C(=O)[C@]4(C)C(C)=C2C3=O)cc1.
What is the InChIKey of (4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylidenehexyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione?
The InChIKey is QMBGNBCKTLVBEA-VFBMNZBOSA-N. The full InChI is InChI=1S/C39H46O3/c1-10-11-12-23(2)19-28-14-16-29(17-15-28)30-18-13-24(3)33-31(30)21-37(7)22-38(8)20-25(4)32(27(6)40)36(42)39(38,9)26(5)34(37)35(33)41/h13-18H,2,10-12,19-22H2,1,3-9H3/t37-,38+,39+/m1/s1.
What are the key properties of (4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylidenehexyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione?
(4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylidenehexyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione has a molecular weight of 562.79 g/mol, XLogP of 9.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-7-[4-(2-methylidenehexyl)phenyl]-5,6-dihydro-4H-tetracene-1,11-dione is sourced from PubChem (CID 122680284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).