(4aS,5aR,12aR)-2-acetyl-10,11-dihydroxy-3-methyl-7-pentyl-4,4a,5,5a,6,12a-hexahydrotetracene-1,12-dione

C26H30O5 — CID 122680531

IUPAC(4aS,5aR,12aR)-2-acetyl-10,11-dihydroxy-3-methyl-7-pentyl-4,4a,5,5a,6,12a-hexahydrotetracene-1,12-dione
SMILESCCCCCc1ccc(O)c2c1C[C@H]1C[C@H]3CC(C)=C(C(C)=O)C(=O)[C@H]3C(=O)C1=C2O
InChIInChI=1S/C26H30O5/c1-4-5-6-7-15-8-9-19(28)23-18(15)12-17-11-16-10-13(2)20(14(3)27)24(29)21(16)25(30)22(17)26(23)31/h8-9,16-17,21,28,31H,4-7,10-12H2,1-3H3/t16-,17-,21+/m1/s1
InChIKeyMDUJXODPBHJBEC-LZJOCLMNSA-N
MW422.52 g/mol
LogP4.65
Rot. Bonds5

About (4aS,5aR,12aR)-2-acetyl-10,11-dihydroxy-3-methyl-7-pentyl-4,4a,5,5a,6,12a-hexahydrotetracene-1,12-dione

(4aS,5aR,12aR)-2-acetyl-10,11-dihydroxy-3-methyl-7-pentyl-4,4a,5,5a,6,12a-hexahydrotetracene-1,12-dione (PubChem CID 122680531) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is (4aS,5aR,12aR)-2-acetyl-10,11-dihydroxy-3-methyl-7-pentyl-4,4a,5,5a,6,12a-hexahydrotetracene-1,12-dione.

Molecular Properties

Compound Name(4aS,5aR,12aR)-2-acetyl-10,11-dihydroxy-3-methyl-7-pentyl-4,4a,5,5a,6,12a-hexahydrotetracene-1,12-dione
PubChem CID122680531
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Name(4aS,5aR,12aR)-2-acetyl-10,11-dihydroxy-3-methyl-7-pentyl-4,4a,5,5a,6,12a-hexahydrotetracene-1,12-dione
SMILESCCCCCc1ccc(O)c2c1C[C@H]1C[C@H]3CC(C)=C(C(C)=O)C(=O)[C@H]3C(=O)C1=C2O
InChIInChI=1S/C26H30O5/c1-4-5-6-7-15-8-9-19(28)23-18(15)12-17-11-16-10-13(2)20(14(3)27)24(29)21(16)25(30)22(17)26(23)31/h8-9,16-17,21,28,31H,4-7,10-12H2,1-3H3/t16-,17-,21+/m1/s1
InChIKeyMDUJXODPBHJBEC-LZJOCLMNSA-N
XLogP4.65
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-2-acetyl-10,11-dihydroxy-3-methyl-7-pentyl-4,4a,5,5a,6,12a-hexahydrotetracene-1,12-dione with MolForge

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Related Compounds

(4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 163555865
methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate
CID 158063407
3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
CID 118083227
3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
CID 118083515
(4S,4aS,5aR,12aR)-7-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 126547908
2-acetyl-10,11,12a-trihydroxy-3-methyl-7-[(E)-2-methylbut-1-enyl]-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione
CID 118015219
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91496855
3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
CID 118083202
(4aR,11aR,12aS)-10-[3-(dimethylamino)propyl]-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 148898208
(4S,4aR,5aS,12aS)-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475573
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91027871
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 59037002

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-2-acetyl-10,11-dihydroxy-3-methyl-7-pentyl-4,4a,5,5a,6,12a-hexahydrotetracene-1,12-dione?
The IUPAC name of (4aS,5aR,12aR)-2-acetyl-10,11-dihydroxy-3-methyl-7-pentyl-4,4a,5,5a,6,12a-hexahydrotetracene-1,12-dione (CID 122680531) is (4aS,5aR,12aR)-2-acetyl-10,11-dihydroxy-3-methyl-7-pentyl-4,4a,5,5a,6,12a-hexahydrotetracene-1,12-dione.
What is the SMILES notation for (4aS,5aR,12aR)-2-acetyl-10,11-dihydroxy-3-methyl-7-pentyl-4,4a,5,5a,6,12a-hexahydrotetracene-1,12-dione?
The canonical SMILES for (4aS,5aR,12aR)-2-acetyl-10,11-dihydroxy-3-methyl-7-pentyl-4,4a,5,5a,6,12a-hexahydrotetracene-1,12-dione is CCCCCc1ccc(O)c2c1C[C@H]1C[C@H]3CC(C)=C(C(C)=O)C(=O)[C@H]3C(=O)C1=C2O.
What is the InChIKey of (4aS,5aR,12aR)-2-acetyl-10,11-dihydroxy-3-methyl-7-pentyl-4,4a,5,5a,6,12a-hexahydrotetracene-1,12-dione?
The InChIKey is MDUJXODPBHJBEC-LZJOCLMNSA-N. The full InChI is InChI=1S/C26H30O5/c1-4-5-6-7-15-8-9-19(28)23-18(15)12-17-11-16-10-13(2)20(14(3)27)24(29)21(16)25(30)22(17)26(23)31/h8-9,16-17,21,28,31H,4-7,10-12H2,1-3H3/t16-,17-,21+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-2-acetyl-10,11-dihydroxy-3-methyl-7-pentyl-4,4a,5,5a,6,12a-hexahydrotetracene-1,12-dione?
(4aS,5aR,12aR)-2-acetyl-10,11-dihydroxy-3-methyl-7-pentyl-4,4a,5,5a,6,12a-hexahydrotetracene-1,12-dione has a molecular weight of 422.52 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-2-acetyl-10,11-dihydroxy-3-methyl-7-pentyl-4,4a,5,5a,6,12a-hexahydrotetracene-1,12-dione is sourced from PubChem (CID 122680531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).