propyl 2-[4-[(6aS,10aS,11aS)-8-acetyl-4-hydroxy-6,6a,9,10a,11a-pentamethyl-5,7-dioxo-11,12-dihydro-10H-tetracen-1-yl]phenyl]acetate

C36H40O6 — CID 122680119

IUPACpropyl 2-[4-[(6aS,10aS,11aS)-8-acetyl-4-hydroxy-6,6a,9,10a,11a-pentamethyl-5,7-dioxo-11,12-dihydro-10H-tetracen-1-yl]phenyl]acetate
SMILESCCCOC(=O)Cc1ccc(-c2ccc(O)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/C36H40O6/c1-8-15-42-28(39)16-23-9-11-24(12-10-23)25-13-14-27(38)30-26(25)18-34(5)19-35(6)17-20(2)29(22(4)37)33(41)36(35,7)21(3)31(34)32(30)40/h9-14,38H,8,15-19H2,1-7H3/t34-,35+,36+/m1/s1
InChIKeyFFDPNMOITYHHCF-SBPNQFBHSA-N
MW568.71 g/mol
LogP6.91
Rot. Bonds6

About propyl 2-[4-[(6aS,10aS,11aS)-8-acetyl-4-hydroxy-6,6a,9,10a,11a-pentamethyl-5,7-dioxo-11,12-dihydro-10H-tetracen-1-yl]phenyl]acetate

propyl 2-[4-[(6aS,10aS,11aS)-8-acetyl-4-hydroxy-6,6a,9,10a,11a-pentamethyl-5,7-dioxo-11,12-dihydro-10H-tetracen-1-yl]phenyl]acetate (PubChem CID 122680119) has the molecular formula C36H40O6 and a molecular weight of 568.71 g/mol. Its IUPAC name is propyl 2-[4-[(6aS,10aS,11aS)-8-acetyl-4-hydroxy-6,6a,9,10a,11a-pentamethyl-5,7-dioxo-11,12-dihydro-10H-tetracen-1-yl]phenyl]acetate.

Molecular Properties

Compound Namepropyl 2-[4-[(6aS,10aS,11aS)-8-acetyl-4-hydroxy-6,6a,9,10a,11a-pentamethyl-5,7-dioxo-11,12-dihydro-10H-tetracen-1-yl]phenyl]acetate
PubChem CID122680119
Molecular FormulaC36H40O6
Molecular Weight568.71 g/mol
Exact Mass568.28
IUPAC Namepropyl 2-[4-[(6aS,10aS,11aS)-8-acetyl-4-hydroxy-6,6a,9,10a,11a-pentamethyl-5,7-dioxo-11,12-dihydro-10H-tetracen-1-yl]phenyl]acetate
SMILESCCCOC(=O)Cc1ccc(-c2ccc(O)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/C36H40O6/c1-8-15-42-28(39)16-23-9-11-24(12-10-23)25-13-14-27(38)30-26(25)18-34(5)19-35(6)17-20(2)29(22(4)37)33(41)36(35,7)21(3)31(34)32(30)40/h9-14,38H,8,15-19H2,1-7H3/t34-,35+,36+/m1/s1
InChIKeyFFDPNMOITYHHCF-SBPNQFBHSA-N
XLogP6.91
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 2-[4-[(6aS,10aS,11aS)-8-acetyl-4-hydroxy-6,6a,9,10a,11a-pentamethyl-5,7-dioxo-11,12-dihydro-10H-tetracen-1-yl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[4-[(6aS,10aS,11aS)-8-acetyl-4-hydroxy-6,6a,9,10a,11a-pentamethyl-5,7-dioxo-11,12-dihydro-10H-tetracen-1-yl]phenyl]acetate?
The IUPAC name of propyl 2-[4-[(6aS,10aS,11aS)-8-acetyl-4-hydroxy-6,6a,9,10a,11a-pentamethyl-5,7-dioxo-11,12-dihydro-10H-tetracen-1-yl]phenyl]acetate (CID 122680119) is propyl 2-[4-[(6aS,10aS,11aS)-8-acetyl-4-hydroxy-6,6a,9,10a,11a-pentamethyl-5,7-dioxo-11,12-dihydro-10H-tetracen-1-yl]phenyl]acetate.
What is the SMILES notation for propyl 2-[4-[(6aS,10aS,11aS)-8-acetyl-4-hydroxy-6,6a,9,10a,11a-pentamethyl-5,7-dioxo-11,12-dihydro-10H-tetracen-1-yl]phenyl]acetate?
The canonical SMILES for propyl 2-[4-[(6aS,10aS,11aS)-8-acetyl-4-hydroxy-6,6a,9,10a,11a-pentamethyl-5,7-dioxo-11,12-dihydro-10H-tetracen-1-yl]phenyl]acetate is CCCOC(=O)Cc1ccc(-c2ccc(O)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 propyl 2-[4-[(6aS,10aS,11aS)-8-acetyl-4-hydroxy-6,6a,9,10a,11a-pentamethyl-5,7-dioxo-11,12-dihydro-10H-tetracen-1-yl]phenyl]acetate?
The InChIKey is FFDPNMOITYHHCF-SBPNQFBHSA-N. The full InChI is InChI=1S/C36H40O6/c1-8-15-42-28(39)16-23-9-11-24(12-10-23)25-13-14-27(38)30-26(25)18-34(5)19-35(6)17-20(2)29(22(4)37)33(41)36(35,7)21(3)31(34)32(30)40/h9-14,38H,8,15-19H2,1-7H3/t34-,35+,36+/m1/s1.
What are the key properties of propyl 2-[4-[(6aS,10aS,11aS)-8-acetyl-4-hydroxy-6,6a,9,10a,11a-pentamethyl-5,7-dioxo-11,12-dihydro-10H-tetracen-1-yl]phenyl]acetate?
propyl 2-[4-[(6aS,10aS,11aS)-8-acetyl-4-hydroxy-6,6a,9,10a,11a-pentamethyl-5,7-dioxo-11,12-dihydro-10H-tetracen-1-yl]phenyl]acetate has a molecular weight of 568.71 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[4-[(6aS,10aS,11aS)-8-acetyl-4-hydroxy-6,6a,9,10a,11a-pentamethyl-5,7-dioxo-11,12-dihydro-10H-tetracen-1-yl]phenyl]acetate is sourced from PubChem (CID 122680119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).