(4aS,5R,5aS,6R,12aR)-2-acetyl-9-(4-ethenylphenyl)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

C34H36O8 — CID 123486214

IUPAC(4aS,5R,5aS,6R,12aR)-2-acetyl-9-(4-ethenylphenyl)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
SMILESC=Cc1ccc(-c2ccc3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]4(C)[C@H](O)[C@@]2(C)[C@@H]3C)cc1
InChIInChI=1S/C34H36O8/c1-8-18-9-11-19(12-10-18)21-14-13-20-16(4)32(6)25(28(38)23(20)26(21)36)30(40)34(42)29(39)22(17(5)35)27(37)24(15(2)3)33(34,7)31(32)41/h8-16,22,24-25,31,36,41-42H,1H2,2-7H3/t16-,22?,24?,25?,31-,32+,33+,34+/m1/s1
InChIKeyXSRDKAZGAVGBGL-MZXNIZFGSA-N
MW572.65 g/mol
LogP3.93
Rot. Bonds4

About (4aS,5R,5aS,6R,12aR)-2-acetyl-9-(4-ethenylphenyl)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

(4aS,5R,5aS,6R,12aR)-2-acetyl-9-(4-ethenylphenyl)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (PubChem CID 123486214) has the molecular formula C34H36O8 and a molecular weight of 572.65 g/mol. Its IUPAC name is (4aS,5R,5aS,6R,12aR)-2-acetyl-9-(4-ethenylphenyl)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.

Molecular Properties

Compound Name(4aS,5R,5aS,6R,12aR)-2-acetyl-9-(4-ethenylphenyl)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
PubChem CID123486214
Molecular FormulaC34H36O8
Molecular Weight572.65 g/mol
Exact Mass572.24
IUPAC Name(4aS,5R,5aS,6R,12aR)-2-acetyl-9-(4-ethenylphenyl)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
SMILESC=Cc1ccc(-c2ccc3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]4(C)[C@H](O)[C@@]2(C)[C@@H]3C)cc1
InChIInChI=1S/C34H36O8/c1-8-18-9-11-19(12-10-18)21-14-13-20-16(4)32(6)25(28(38)23(20)26(21)36)30(40)34(42)29(39)22(17(5)35)27(37)24(15(2)3)33(34,7)31(32)41/h8-16,22,24-25,31,36,41-42H,1H2,2-7H3/t16-,22?,24?,25?,31-,32+,33+,34+/m1/s1
InChIKeyXSRDKAZGAVGBGL-MZXNIZFGSA-N
XLogP3.93
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aS,5R,5aS,6R,12aR)-2-acetyl-9-(4-ethenylphenyl)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone with MolForge

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Related Compounds

(4aS,5R,5aS,6R,12aR)-2-acetyl-5,10,12a-trihydroxy-4a,5a,6-trimethyl-9-phenyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123243077
(4aS,5R,5aS,6R,12aR)-2-acetyl-9-cyclopenta-1,3-dien-1-yl-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123941244
prop-2-enyl 2-[(5R,5aS,6R,6aS,10aR)-9-acetyl-1,6,10a-trihydroxy-5,5a,6a-trimethyl-8,10,11,12-tetraoxo-7-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl]acetate
CID 123169424
(4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-(4-methylphenyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione
CID 91036904
(4aS,5R,5aS,6R,12aR)-2-acetyl-5,10,12a-trihydroxy-4a,5a-dimethyl-6-(3-phenylpropyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123581276
(4aR,5R,5aR,6S,12aR)-2-acetyl-5-(2,7-dioxooctyl)-10,12a-dihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123272297
(4aR,5R,5aS,6S,12aR)-2-acetyl-6-(2-cyclopentylprop-2-enyl)-10,12a-dihydroxy-4a,5,5a-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123527137
(4aR,5R,5aR,6S,12aR)-2-acetyl-6-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a-dimethyl-5-(2-oxopentyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123652127
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[3-[(E)-3-methylidenepent-1-enyl]phenyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123266248
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-(4-pentylphenyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123243119
(4aR,5R,5aR,6S,12aR)-2-acetyl-7-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a,6-trimethyl-5-(2-oxobutyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123258749
(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

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,5aS,6R,12aR)-2-acetyl-9-(4-ethenylphenyl)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
The IUPAC name of (4aS,5R,5aS,6R,12aR)-2-acetyl-9-(4-ethenylphenyl)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (CID 123486214) is (4aS,5R,5aS,6R,12aR)-2-acetyl-9-(4-ethenylphenyl)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.
What is the SMILES notation for (4aS,5R,5aS,6R,12aR)-2-acetyl-9-(4-ethenylphenyl)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
The canonical SMILES for (4aS,5R,5aS,6R,12aR)-2-acetyl-9-(4-ethenylphenyl)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is C=Cc1ccc(-c2ccc3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]4(C)[C@H](O)[C@@]2(C)[C@@H]3C)cc1.
What is the InChIKey of (4aS,5R,5aS,6R,12aR)-2-acetyl-9-(4-ethenylphenyl)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
The InChIKey is XSRDKAZGAVGBGL-MZXNIZFGSA-N. The full InChI is InChI=1S/C34H36O8/c1-8-18-9-11-19(12-10-18)21-14-13-20-16(4)32(6)25(28(38)23(20)26(21)36)30(40)34(42)29(39)22(17(5)35)27(37)24(15(2)3)33(34,7)31(32)41/h8-16,22,24-25,31,36,41-42H,1H2,2-7H3/t16-,22?,24?,25?,31-,32+,33+,34+/m1/s1.
What are the key properties of (4aS,5R,5aS,6R,12aR)-2-acetyl-9-(4-ethenylphenyl)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
(4aS,5R,5aS,6R,12aR)-2-acetyl-9-(4-ethenylphenyl)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone has a molecular weight of 572.65 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,5aS,6R,12aR)-2-acetyl-9-(4-ethenylphenyl)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is sourced from PubChem (CID 123486214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).