(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

C32H40O7 — CID 123434267

IUPAC(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
SMILESCCCC/C(C)=C/c1ccc(O)c2c1C[C@]1(C)C[C@]3(C)C(C(C)C)C(=O)C(C(C)=O)C(=O)[C@]3(O)C(=O)C1C2=O
InChIInChI=1S/C32H40O7/c1-8-9-10-17(4)13-19-11-12-21(34)23-20(19)14-30(6)15-31(7)24(16(2)3)26(35)22(18(5)33)28(37)32(31,39)29(38)25(30)27(23)36/h11-13,16,22,24-25,34,39H,8-10,14-15H2,1-7H3/b17-13+/t22?,24?,25?,30-,31-,32+/m1/s1
InChIKeyBBYQRZRITQAUDO-XMNHNXSISA-N
MW536.67 g/mol
LogP4.69
Rot. Bonds6

About (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

(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 (PubChem CID 123434267) has the molecular formula C32H40O7 and a molecular weight of 536.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123434267
Molecular FormulaC32H40O7
Molecular Weight536.67 g/mol
Exact Mass536.28
IUPAC Name(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
SMILESCCCC/C(C)=C/c1ccc(O)c2c1C[C@]1(C)C[C@]3(C)C(C(C)C)C(=O)C(C(C)=O)C(=O)[C@]3(O)C(=O)C1C2=O
InChIInChI=1S/C32H40O7/c1-8-9-10-17(4)13-19-11-12-21(34)23-20(19)14-30(6)15-31(7)24(16(2)3)26(35)22(18(5)33)28(37)32(31,39)29(38)25(30)27(23)36/h11-13,16,22,24-25,34,39H,8-10,14-15H2,1-7H3/b17-13+/t22?,24?,25?,30-,31-,32+/m1/s1
InChIKeyBBYQRZRITQAUDO-XMNHNXSISA-N
XLogP4.69
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 54.69
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-7-[(Z)-5-oxohex-2-en-2-yl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
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(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
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(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
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CID 123281884

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC/C(C)=C/c1ccc(O)c2c1C[C@]1(C)C[C@]3(C)C(C(C)C)C(=O)C(C(C)=O)C(=O)[C@]3(O)C(=O)C1C2=O.
What is the InChIKey of (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?
The InChIKey is BBYQRZRITQAUDO-XMNHNXSISA-N. The full InChI is InChI=1S/C32H40O7/c1-8-9-10-17(4)13-19-11-12-21(34)23-20(19)14-30(6)15-31(7)24(16(2)3)26(35)22(18(5)33)28(37)32(31,39)29(38)25(30)27(23)36/h11-13,16,22,24-25,34,39H,8-10,14-15H2,1-7H3/b17-13+/t22?,24?,25?,30-,31-,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 536.67 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123434267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).