(4aR,5aR,12aR)-9-tert-butyl-2-(3,3-dimethylbutanoyl)-7-ethyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

C35H48O7 — CID 123533209

IUPAC(4aR,5aR,12aR)-9-tert-butyl-2-(3,3-dimethylbutanoyl)-7-ethyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
SMILESCCc1cc(C(C)(C)C)c(O)c2c1C[C@]1(C)C[C@]3(C)C(C(C)C)C(=O)C(C(=O)CC(C)(C)C)C(=O)[C@]3(O)C(=O)C1C2=O
InChIInChI=1S/C35H48O7/c1-12-18-13-20(32(7,8)9)26(37)22-19(18)14-33(10)16-34(11)24(17(2)3)28(39)23(21(36)15-31(4,5)6)29(40)35(34,42)30(41)25(33)27(22)38/h13,17,23-25,37,42H,12,14-16H2,1-11H3/t23?,24?,25?,33-,34-,35+/m1/s1
InChIKeyGJDMHQACFIRCBL-HAOJCECWSA-N
MW580.76 g/mol
LogP5.37
Rot. Bonds4

About (4aR,5aR,12aR)-9-tert-butyl-2-(3,3-dimethylbutanoyl)-7-ethyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

(4aR,5aR,12aR)-9-tert-butyl-2-(3,3-dimethylbutanoyl)-7-ethyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (PubChem CID 123533209) has the molecular formula C35H48O7 and a molecular weight of 580.76 g/mol. Its IUPAC name is (4aR,5aR,12aR)-9-tert-butyl-2-(3,3-dimethylbutanoyl)-7-ethyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.

Molecular Properties

Compound Name(4aR,5aR,12aR)-9-tert-butyl-2-(3,3-dimethylbutanoyl)-7-ethyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
PubChem CID123533209
Molecular FormulaC35H48O7
Molecular Weight580.76 g/mol
Exact Mass580.34
IUPAC Name(4aR,5aR,12aR)-9-tert-butyl-2-(3,3-dimethylbutanoyl)-7-ethyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
SMILESCCc1cc(C(C)(C)C)c(O)c2c1C[C@]1(C)C[C@]3(C)C(C(C)C)C(=O)C(C(=O)CC(C)(C)C)C(=O)[C@]3(O)C(=O)C1C2=O
InChIInChI=1S/C35H48O7/c1-12-18-13-20(32(7,8)9)26(37)22-19(18)14-33(10)16-34(11)24(17(2)3)28(39)23(21(36)15-31(4,5)6)29(40)35(34,42)30(41)25(33)27(22)38/h13,17,23-25,37,42H,12,14-16H2,1-11H3/t23?,24?,25?,33-,34-,35+/m1/s1
InChIKeyGJDMHQACFIRCBL-HAOJCECWSA-N
XLogP5.37
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.76
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(4aR,5aR,12aR)-2-acetyl-7-ethyl-9-[2-(4-ethylphenyl)ethynyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123674041
(4aR,5aR,12aR)-2-acetyl-7-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123592779
(4aR,5aR,12aR)-2-acetyl-9-(4,4-dimethylpentyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123960414
(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-oxobutyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123941088
(4aR,5aR,12aR)-2-acetyl-7-(3-ethyl-4-propylphenyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123211888
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[(E)-2-methylhex-1-enyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123434267
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[(Z)-5-oxohex-2-en-2-yl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123776330
2-[(6aS,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-2-aminoacetic acid
CID 90722868
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-7-[2-ethyl-5-(4-methylpentyl)phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123208994

Frequently Asked Questions

What is the IUPAC name of (4aR,5aR,12aR)-9-tert-butyl-2-(3,3-dimethylbutanoyl)-7-ethyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
The IUPAC name of (4aR,5aR,12aR)-9-tert-butyl-2-(3,3-dimethylbutanoyl)-7-ethyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (CID 123533209) is (4aR,5aR,12aR)-9-tert-butyl-2-(3,3-dimethylbutanoyl)-7-ethyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.
What is the SMILES notation for (4aR,5aR,12aR)-9-tert-butyl-2-(3,3-dimethylbutanoyl)-7-ethyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
The canonical SMILES for (4aR,5aR,12aR)-9-tert-butyl-2-(3,3-dimethylbutanoyl)-7-ethyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is CCc1cc(C(C)(C)C)c(O)c2c1C[C@]1(C)C[C@]3(C)C(C(C)C)C(=O)C(C(=O)CC(C)(C)C)C(=O)[C@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4aR,5aR,12aR)-9-tert-butyl-2-(3,3-dimethylbutanoyl)-7-ethyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
The InChIKey is GJDMHQACFIRCBL-HAOJCECWSA-N. The full InChI is InChI=1S/C35H48O7/c1-12-18-13-20(32(7,8)9)26(37)22-19(18)14-33(10)16-34(11)24(17(2)3)28(39)23(21(36)15-31(4,5)6)29(40)35(34,42)30(41)25(33)27(22)38/h13,17,23-25,37,42H,12,14-16H2,1-11H3/t23?,24?,25?,33-,34-,35+/m1/s1.
What are the key properties of (4aR,5aR,12aR)-9-tert-butyl-2-(3,3-dimethylbutanoyl)-7-ethyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
(4aR,5aR,12aR)-9-tert-butyl-2-(3,3-dimethylbutanoyl)-7-ethyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone has a molecular weight of 580.76 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aR,12aR)-9-tert-butyl-2-(3,3-dimethylbutanoyl)-7-ethyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is sourced from PubChem (CID 123533209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).