2-acetyl-9-(cyclopentylmethyl)-5,10,11,12a-tetrahydroxy-3,6-dimethyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione

C28H32O7 — CID 118015071

IUPAC2-acetyl-9-(cyclopentylmethyl)-5,10,11,12a-tetrahydroxy-3,6-dimethyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione
SMILESCC(=O)C1=C(C)CC2C(O)C3C(=C(O)c4c(ccc(CC5CCCC5)c4O)C3C)C(=O)C2(O)C1=O
InChIInChI=1S/C28H32O7/c1-12-10-18-24(31)20-13(2)17-9-8-16(11-15-6-4-5-7-15)23(30)21(17)25(32)22(20)27(34)28(18,35)26(33)19(12)14(3)29/h8-9,13,15,18,20,24,30-32,35H,4-7,10-11H2,1-3H3
InChIKeyQYNJCPDLVVHTPA-UHFFFAOYSA-N
MW480.56 g/mol
LogP3.30
Rot. Bonds3

About 2-acetyl-9-(cyclopentylmethyl)-5,10,11,12a-tetrahydroxy-3,6-dimethyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione

2-acetyl-9-(cyclopentylmethyl)-5,10,11,12a-tetrahydroxy-3,6-dimethyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione (PubChem CID 118015071) has the molecular formula C28H32O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is 2-acetyl-9-(cyclopentylmethyl)-5,10,11,12a-tetrahydroxy-3,6-dimethyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione.

Molecular Properties

Compound Name2-acetyl-9-(cyclopentylmethyl)-5,10,11,12a-tetrahydroxy-3,6-dimethyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione
PubChem CID118015071
Molecular FormulaC28H32O7
Molecular Weight480.56 g/mol
Exact Mass480.21
IUPAC Name2-acetyl-9-(cyclopentylmethyl)-5,10,11,12a-tetrahydroxy-3,6-dimethyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione
SMILESCC(=O)C1=C(C)CC2C(O)C3C(=C(O)c4c(ccc(CC5CCCC5)c4O)C3C)C(=O)C2(O)C1=O
InChIInChI=1S/C28H32O7/c1-12-10-18-24(31)20-13(2)17-9-8-16(11-15-6-4-5-7-15)23(30)21(17)25(32)22(20)27(34)28(18,35)26(33)19(12)14(3)29/h8-9,13,15,18,20,24,30-32,35H,4-7,10-11H2,1-3H3
InChIKeyQYNJCPDLVVHTPA-UHFFFAOYSA-N
XLogP3.30
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(4-propylcyclohexyl)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722338
3-acetyl-8-(4-fluorophenyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 118015056
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide
CID 54716054
9-(benzamidomethyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722939
(4aR,11R,11aR,12S,12aR)-3-acetyl-4,4a,6,7,12-pentahydroxy-10,11-dimethyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 58648191
(4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691043
9-cyclopent-2-en-1-yl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722823
(4aR,5S,5aR,6R,12aR)-9-(4-ethenylphenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648444
(4aR,11R,11aR,12S,12aR)-3-[2-(1-ethylcyclohexyl)acetyl]-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 153105385
(5R,6R,12aR)-9-azido-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54679200
(4aR,5R,5aR,6R,12aR)-9-azido-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54696320
(4aR,5S,5aR,6R,12aR)-9-amino-1,5,10,11,12a-pentahydroxy-6,8-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118015101

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-9-(cyclopentylmethyl)-5,10,11,12a-tetrahydroxy-3,6-dimethyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione?
The IUPAC name of 2-acetyl-9-(cyclopentylmethyl)-5,10,11,12a-tetrahydroxy-3,6-dimethyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione (CID 118015071) is 2-acetyl-9-(cyclopentylmethyl)-5,10,11,12a-tetrahydroxy-3,6-dimethyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione.
What is the SMILES notation for 2-acetyl-9-(cyclopentylmethyl)-5,10,11,12a-tetrahydroxy-3,6-dimethyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione?
The canonical SMILES for 2-acetyl-9-(cyclopentylmethyl)-5,10,11,12a-tetrahydroxy-3,6-dimethyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione is CC(=O)C1=C(C)CC2C(O)C3C(=C(O)c4c(ccc(CC5CCCC5)c4O)C3C)C(=O)C2(O)C1=O.
What is the InChIKey of 2-acetyl-9-(cyclopentylmethyl)-5,10,11,12a-tetrahydroxy-3,6-dimethyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione?
The InChIKey is QYNJCPDLVVHTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O7/c1-12-10-18-24(31)20-13(2)17-9-8-16(11-15-6-4-5-7-15)23(30)21(17)25(32)22(20)27(34)28(18,35)26(33)19(12)14(3)29/h8-9,13,15,18,20,24,30-32,35H,4-7,10-11H2,1-3H3.
What are the key properties of 2-acetyl-9-(cyclopentylmethyl)-5,10,11,12a-tetrahydroxy-3,6-dimethyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione?
2-acetyl-9-(cyclopentylmethyl)-5,10,11,12a-tetrahydroxy-3,6-dimethyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione has a molecular weight of 480.56 g/mol, XLogP of 3.30, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-9-(cyclopentylmethyl)-5,10,11,12a-tetrahydroxy-3,6-dimethyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione is sourced from PubChem (CID 118015071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).