(4aR,5aR,12aR)-2-acetyl-9-[3-(3-acetyl-4-fluorophenyl)-2-oxopropyl]-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

C39H43FO9 — CID 123336551

IUPAC(4aR,5aR,12aR)-2-acetyl-9-[3-(3-acetyl-4-fluorophenyl)-2-oxopropyl]-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
SMILESCC(=O)c1cc(CC(=O)Cc2cc(C(C)C)c3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]4(C)C[C@@]2(C)C3)ccc1F
InChIInChI=1S/C39H43FO9/c1-17(2)24-14-22(13-23(43)11-21-9-10-27(40)25(12-21)19(5)41)32(44)29-26(24)15-37(7)16-38(8)30(18(3)4)33(45)28(20(6)42)35(47)39(38,49)36(48)31(37)34(29)46/h9-10,12,14,17-18,28,30-31,44,49H,11,13,15-16H2,1-8H3/t28?,30?,31?,37-,38-,39+/m1/s1
InChIKeyRUANYIVSHCZNRY-CZHPUPTFSA-N
MW674.76 g/mol
LogP4.91
Rot. Bonds8

About (4aR,5aR,12aR)-2-acetyl-9-[3-(3-acetyl-4-fluorophenyl)-2-oxopropyl]-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

(4aR,5aR,12aR)-2-acetyl-9-[3-(3-acetyl-4-fluorophenyl)-2-oxopropyl]-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (PubChem CID 123336551) has the molecular formula C39H43FO9 and a molecular weight of 674.76 g/mol. Its IUPAC name is (4aR,5aR,12aR)-2-acetyl-9-[3-(3-acetyl-4-fluorophenyl)-2-oxopropyl]-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.

Molecular Properties

Compound Name(4aR,5aR,12aR)-2-acetyl-9-[3-(3-acetyl-4-fluorophenyl)-2-oxopropyl]-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
PubChem CID123336551
Molecular FormulaC39H43FO9
Molecular Weight674.76 g/mol
Exact Mass674.29
IUPAC Name(4aR,5aR,12aR)-2-acetyl-9-[3-(3-acetyl-4-fluorophenyl)-2-oxopropyl]-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
SMILESCC(=O)c1cc(CC(=O)Cc2cc(C(C)C)c3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]4(C)C[C@@]2(C)C3)ccc1F
InChIInChI=1S/C39H43FO9/c1-17(2)24-14-22(13-23(43)11-21-9-10-27(40)25(12-21)19(5)41)32(44)29-26(24)15-37(7)16-38(8)30(18(3)4)33(45)28(20(6)42)35(47)39(38,49)36(48)31(37)34(29)46/h9-10,12,14,17-18,28,30-31,44,49H,11,13,15-16H2,1-8H3/t28?,30?,31?,37-,38-,39+/m1/s1
InChIKeyRUANYIVSHCZNRY-CZHPUPTFSA-N
XLogP4.91
TPSA159.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.76
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aR,5aR,12aR)-2-acetyl-9-[3-(3-acetyl-4-fluorophenyl)-2-oxopropyl]-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5aR,12aR)-2-acetyl-9-[3-(3-acetyl-4-fluorophenyl)-2-oxopropyl]-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
The IUPAC name of (4aR,5aR,12aR)-2-acetyl-9-[3-(3-acetyl-4-fluorophenyl)-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 123336551) is (4aR,5aR,12aR)-2-acetyl-9-[3-(3-acetyl-4-fluorophenyl)-2-oxopropyl]-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.
What is the SMILES notation for (4aR,5aR,12aR)-2-acetyl-9-[3-(3-acetyl-4-fluorophenyl)-2-oxopropyl]-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
The canonical SMILES for (4aR,5aR,12aR)-2-acetyl-9-[3-(3-acetyl-4-fluorophenyl)-2-oxopropyl]-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is CC(=O)c1cc(CC(=O)Cc2cc(C(C)C)c3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]4(C)C[C@@]2(C)C3)ccc1F.
What is the InChIKey of (4aR,5aR,12aR)-2-acetyl-9-[3-(3-acetyl-4-fluorophenyl)-2-oxopropyl]-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
The InChIKey is RUANYIVSHCZNRY-CZHPUPTFSA-N. The full InChI is InChI=1S/C39H43FO9/c1-17(2)24-14-22(13-23(43)11-21-9-10-27(40)25(12-21)19(5)41)32(44)29-26(24)15-37(7)16-38(8)30(18(3)4)33(45)28(20(6)42)35(47)39(38,49)36(48)31(37)34(29)46/h9-10,12,14,17-18,28,30-31,44,49H,11,13,15-16H2,1-8H3/t28?,30?,31?,37-,38-,39+/m1/s1.
What are the key properties of (4aR,5aR,12aR)-2-acetyl-9-[3-(3-acetyl-4-fluorophenyl)-2-oxopropyl]-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
(4aR,5aR,12aR)-2-acetyl-9-[3-(3-acetyl-4-fluorophenyl)-2-oxopropyl]-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone has a molecular weight of 674.76 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aR,12aR)-2-acetyl-9-[3-(3-acetyl-4-fluorophenyl)-2-oxopropyl]-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is sourced from PubChem (CID 123336551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).