(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

C32H34O8 — CID 123243077

IUPAC(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
SMILESCC(=O)C1C(=O)C(C(C)C)[C@@]2(C)[C@H](O)[C@]3(C)C(C(=O)c4c(ccc(-c5ccccc5)c4O)[C@H]3C)C(=O)[C@@]2(O)C1=O
InChIInChI=1S/C32H34O8/c1-14(2)22-25(35)20(16(4)33)27(37)32(40)28(38)23-26(36)21-18(15(3)30(23,5)29(39)31(22,32)6)12-13-19(24(21)34)17-10-8-7-9-11-17/h7-15,20,22-23,29,34,39-40H,1-6H3/t15-,20?,22?,23?,29-,30+,31+,32+/m1/s1
InChIKeyVYNQFYNEGZUFBI-BFVIKEGNSA-N
MW546.62 g/mol
LogP3.29
Rot. Bonds3

About (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

(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 (PubChem CID 123243077) has the molecular formula C32H34O8 and a molecular weight of 546.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123243077
Molecular FormulaC32H34O8
Molecular Weight546.62 g/mol
Exact Mass546.23
IUPAC Name(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
SMILESCC(=O)C1C(=O)C(C(C)C)[C@@]2(C)[C@H](O)[C@]3(C)C(C(=O)c4c(ccc(-c5ccccc5)c4O)[C@H]3C)C(=O)[C@@]2(O)C1=O
InChIInChI=1S/C32H34O8/c1-14(2)22-25(35)20(16(4)33)27(37)32(40)28(38)23-26(36)21-18(15(3)30(23,5)29(39)31(22,32)6)12-13-19(24(21)34)17-10-8-7-9-11-17/h7-15,20,22-23,29,34,39-40H,1-6H3/t15-,20?,22?,23?,29-,30+,31+,32+/m1/s1
InChIKeyVYNQFYNEGZUFBI-BFVIKEGNSA-N
XLogP3.29
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 53.29
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-5,10,12a-trihydroxy-4a,5a,6-trimethyl-9-phenyl-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-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
(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
(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
(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
(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
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-amino-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-8-phenyl-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90816254
(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
(4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione
CID 91402689
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-7-[3-(3-methoxy-2-oxopropyl)phenyl]-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123281884
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-thiophen-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91443815

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)C1C(=O)C(C(C)C)[C@@]2(C)[C@H](O)[C@]3(C)C(C(=O)c4c(ccc(-c5ccccc5)c4O)[C@H]3C)C(=O)[C@@]2(O)C1=O.
What is the InChIKey of (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?
The InChIKey is VYNQFYNEGZUFBI-BFVIKEGNSA-N. The full InChI is InChI=1S/C32H34O8/c1-14(2)22-25(35)20(16(4)33)27(37)32(40)28(38)23-26(36)21-18(15(3)30(23,5)29(39)31(22,32)6)12-13-19(24(21)34)17-10-8-7-9-11-17/h7-15,20,22-23,29,34,39-40H,1-6H3/t15-,20?,22?,23?,29-,30+,31+,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 546.62 g/mol, XLogP of 3.29, 3 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-5,10,12a-trihydroxy-4a,5a,6-trimethyl-9-phenyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is sourced from PubChem (CID 123243077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).