2-methylpropyl 2-(9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl)acetate

C32H40O8 — CID 123708548

IUPAC2-methylpropyl 2-(9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl)acetate
SMILESCC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(C(C)C)cc(CC(=O)OCC(C)C)c(O)c4C(=O)C3C(=O)C2(O)C1=O
InChIInChI=1S/C32H40O8/c1-15(2)13-40-22(34)10-19-9-20(16(3)4)21-12-30(7)14-31(8)11-17(5)23(18(6)33)28(37)32(31,39)29(38)25(30)27(36)24(21)26(19)35/h9,15-16,25,35,39H,10-14H2,1-8H3
InChIKeyMMVBJMWBGDNTCN-UHFFFAOYSA-N
MW552.66 g/mol
LogP4.21
Rot. Bonds6

About 2-methylpropyl 2-(9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl)acetate

2-methylpropyl 2-(9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl)acetate (PubChem CID 123708548) has the molecular formula C32H40O8 and a molecular weight of 552.66 g/mol. Its IUPAC name is 2-methylpropyl 2-(9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl)acetate.

Molecular Properties

Compound Name2-methylpropyl 2-(9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl)acetate
PubChem CID123708548
Molecular FormulaC32H40O8
Molecular Weight552.66 g/mol
Exact Mass552.27
IUPAC Name2-methylpropyl 2-(9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl)acetate
SMILESCC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(C(C)C)cc(CC(=O)OCC(C)C)c(O)c4C(=O)C3C(=O)C2(O)C1=O
InChIInChI=1S/C32H40O8/c1-15(2)13-40-22(34)10-19-9-20(16(3)4)21-12-30(7)14-31(8)11-17(5)23(18(6)33)28(37)32(31,39)29(38)25(30)27(36)24(21)26(19)35/h9,15-16,25,35,39H,10-14H2,1-8H3
InChIKeyMMVBJMWBGDNTCN-UHFFFAOYSA-N
XLogP4.21
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-methylpropyl 2-(9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-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
(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
(4aS,5aR,12aR)-2-acetyl-9-(5,5-dimethyl-2-oxohexyl)-10,12a-dihydroxy-3,4a,5a,12-tetramethyl-11-methylidene-7-propan-2-yl-5,6-dihydro-4H-tetracen-1-one
CID 122680478
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
(4aR,5aR,12aR)-2-acetyl-9-[3-(3-acetyl-4-fluorophenyl)-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 123336551
(4R,4aS,5aS,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5a-trimethyl-9-[2-(4-methylphenyl)ethenyl]-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,11,12-trione
CID 90960763
2,2-dimethylpropyl 2-[(5aR,6aS,10aR)-9-acetyl-4-ethyl-1,10a,12-trihydroxy-5a,6a,8-trimethyl-10,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]acetate
CID 122680455
tert-butyl 2-(9-acetyl-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-4-propan-2-yl-6,7-dihydro-5H-tetracen-2-yl)acetate
CID 118015120
2,2-dimethylpropyl 2-[9-acetyl-4-(dimethylamino)-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-6,7,11,11a-tetrahydro-5H-tetracen-2-yl]acetate
CID 118015910
ethyl N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate
CID 90698518
(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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl)acetate?
The IUPAC name of 2-methylpropyl 2-(9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl)acetate (CID 123708548) is 2-methylpropyl 2-(9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl)acetate.
What is the SMILES notation for 2-methylpropyl 2-(9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl)acetate?
The canonical SMILES for 2-methylpropyl 2-(9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl)acetate is CC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(C(C)C)cc(CC(=O)OCC(C)C)c(O)c4C(=O)C3C(=O)C2(O)C1=O.
What is the InChIKey of 2-methylpropyl 2-(9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl)acetate?
The InChIKey is MMVBJMWBGDNTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O8/c1-15(2)13-40-22(34)10-19-9-20(16(3)4)21-12-30(7)14-31(8)11-17(5)23(18(6)33)28(37)32(31,39)29(38)25(30)27(36)24(21)26(19)35/h9,15-16,25,35,39H,10-14H2,1-8H3.
What are the key properties of 2-methylpropyl 2-(9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl)acetate?
2-methylpropyl 2-(9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl)acetate has a molecular weight of 552.66 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl)acetate is sourced from PubChem (CID 123708548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).