ethyl 3-(9-acetyl-1-hydroxy-5,5a,6,6a,8,10a,11-heptamethyl-10,12-dioxo-6,7-dihydro-5H-tetracen-2-yl)propanoate

C32H40O6 — CID 118015065

IUPACethyl 3-(9-acetyl-1-hydroxy-5,5a,6,6a,8,10a,11-heptamethyl-10,12-dioxo-6,7-dihydro-5H-tetracen-2-yl)propanoate
SMILESCCOC(=O)CCc1ccc2c(c1O)C(=O)C1=C(C)C3(C)C(=O)C(C(C)=O)=C(C)CC3(C)C(C)C1(C)C2C
InChIInChI=1S/C32H40O6/c1-10-38-23(34)14-12-21-11-13-22-17(3)31(8)20(6)30(7)15-16(2)24(19(5)33)29(37)32(30,9)18(4)26(31)28(36)25(22)27(21)35/h11,13,17,20,35H,10,12,14-15H2,1-9H3
InChIKeyAGSBMAUPVNNSHV-UHFFFAOYSA-N
MW520.67 g/mol
LogP6.05
Rot. Bonds5

About ethyl 3-(9-acetyl-1-hydroxy-5,5a,6,6a,8,10a,11-heptamethyl-10,12-dioxo-6,7-dihydro-5H-tetracen-2-yl)propanoate

ethyl 3-(9-acetyl-1-hydroxy-5,5a,6,6a,8,10a,11-heptamethyl-10,12-dioxo-6,7-dihydro-5H-tetracen-2-yl)propanoate (PubChem CID 118015065) has the molecular formula C32H40O6 and a molecular weight of 520.67 g/mol. Its IUPAC name is ethyl 3-(9-acetyl-1-hydroxy-5,5a,6,6a,8,10a,11-heptamethyl-10,12-dioxo-6,7-dihydro-5H-tetracen-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(9-acetyl-1-hydroxy-5,5a,6,6a,8,10a,11-heptamethyl-10,12-dioxo-6,7-dihydro-5H-tetracen-2-yl)propanoate
PubChem CID118015065
Molecular FormulaC32H40O6
Molecular Weight520.67 g/mol
Exact Mass520.28
IUPAC Nameethyl 3-(9-acetyl-1-hydroxy-5,5a,6,6a,8,10a,11-heptamethyl-10,12-dioxo-6,7-dihydro-5H-tetracen-2-yl)propanoate
SMILESCCOC(=O)CCc1ccc2c(c1O)C(=O)C1=C(C)C3(C)C(=O)C(C(C)=O)=C(C)CC3(C)C(C)C1(C)C2C
InChIInChI=1S/C32H40O6/c1-10-38-23(34)14-12-21-11-13-22-17(3)31(8)20(6)30(7)15-16(2)24(19(5)33)29(37)32(30,9)18(4)26(31)28(36)25(22)27(21)35/h11,13,17,20,35H,10,12,14-15H2,1-9H3
InChIKeyAGSBMAUPVNNSHV-UHFFFAOYSA-N
XLogP6.05
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-(9-acetyl-1-hydroxy-5,5a,6,6a,8,10a,11-heptamethyl-10,12-dioxo-6,7-dihydro-5H-tetracen-2-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(9-acetyl-1-hydroxy-5,5a,6,6a,8,10a,11-heptamethyl-10,12-dioxo-6,7-dihydro-5H-tetracen-2-yl)propanoate?
The IUPAC name of ethyl 3-(9-acetyl-1-hydroxy-5,5a,6,6a,8,10a,11-heptamethyl-10,12-dioxo-6,7-dihydro-5H-tetracen-2-yl)propanoate (CID 118015065) is ethyl 3-(9-acetyl-1-hydroxy-5,5a,6,6a,8,10a,11-heptamethyl-10,12-dioxo-6,7-dihydro-5H-tetracen-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(9-acetyl-1-hydroxy-5,5a,6,6a,8,10a,11-heptamethyl-10,12-dioxo-6,7-dihydro-5H-tetracen-2-yl)propanoate?
The canonical SMILES for ethyl 3-(9-acetyl-1-hydroxy-5,5a,6,6a,8,10a,11-heptamethyl-10,12-dioxo-6,7-dihydro-5H-tetracen-2-yl)propanoate is CCOC(=O)CCc1ccc2c(c1O)C(=O)C1=C(C)C3(C)C(=O)C(C(C)=O)=C(C)CC3(C)C(C)C1(C)C2C.
What is the InChIKey of ethyl 3-(9-acetyl-1-hydroxy-5,5a,6,6a,8,10a,11-heptamethyl-10,12-dioxo-6,7-dihydro-5H-tetracen-2-yl)propanoate?
The InChIKey is AGSBMAUPVNNSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O6/c1-10-38-23(34)14-12-21-11-13-22-17(3)31(8)20(6)30(7)15-16(2)24(19(5)33)29(37)32(30,9)18(4)26(31)28(36)25(22)27(21)35/h11,13,17,20,35H,10,12,14-15H2,1-9H3.
What are the key properties of ethyl 3-(9-acetyl-1-hydroxy-5,5a,6,6a,8,10a,11-heptamethyl-10,12-dioxo-6,7-dihydro-5H-tetracen-2-yl)propanoate?
ethyl 3-(9-acetyl-1-hydroxy-5,5a,6,6a,8,10a,11-heptamethyl-10,12-dioxo-6,7-dihydro-5H-tetracen-2-yl)propanoate has a molecular weight of 520.67 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(9-acetyl-1-hydroxy-5,5a,6,6a,8,10a,11-heptamethyl-10,12-dioxo-6,7-dihydro-5H-tetracen-2-yl)propanoate is sourced from PubChem (CID 118015065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).