(4aR,5aR,12aR)-2-acetyl-10-butoxy-12a-hydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

C32H42O7 — CID 123456309

IUPAC(4aR,5aR,12aR)-2-acetyl-10-butoxy-12a-hydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
SMILESCCCCOc1ccc(C(C)C)c2c1C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]3(C)C[C@@]1(C)C2
InChIInChI=1S/C32H42O7/c1-9-10-13-39-21-12-11-19(16(2)3)20-14-30(7)15-31(8)24(17(4)5)26(34)22(18(6)33)28(36)32(31,38)29(37)25(30)27(35)23(20)21/h11-12,16-17,22,24-25,38H,9-10,13-15H2,1-8H3/t22?,24?,25?,30-,31-,32+/m1/s1
InChIKeyDQPHRDZJDJDLKB-ISEXRLBCSA-N
MW538.68 g/mol
LogP4.69
Rot. Bonds7

About (4aR,5aR,12aR)-2-acetyl-10-butoxy-12a-hydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

(4aR,5aR,12aR)-2-acetyl-10-butoxy-12a-hydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (PubChem CID 123456309) has the molecular formula C32H42O7 and a molecular weight of 538.68 g/mol. Its IUPAC name is (4aR,5aR,12aR)-2-acetyl-10-butoxy-12a-hydroxy-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-10-butoxy-12a-hydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
PubChem CID123456309
Molecular FormulaC32H42O7
Molecular Weight538.68 g/mol
Exact Mass538.29
IUPAC Name(4aR,5aR,12aR)-2-acetyl-10-butoxy-12a-hydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
SMILESCCCCOc1ccc(C(C)C)c2c1C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]3(C)C[C@@]1(C)C2
InChIInChI=1S/C32H42O7/c1-9-10-13-39-21-12-11-19(16(2)3)20-14-30(7)15-31(8)24(17(4)5)26(34)22(18(6)33)28(36)32(31,38)29(37)25(30)27(35)23(20)21/h11-12,16-17,22,24-25,38H,9-10,13-15H2,1-8H3/t22?,24?,25?,30-,31-,32+/m1/s1
InChIKeyDQPHRDZJDJDLKB-ISEXRLBCSA-N
XLogP4.69
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.68
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aR,5aR,12aR)-2-acetyl-10-butoxy-12a-hydroxy-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-10-butoxy-12a-hydroxy-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-10-butoxy-12a-hydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (CID 123456309) is (4aR,5aR,12aR)-2-acetyl-10-butoxy-12a-hydroxy-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-10-butoxy-12a-hydroxy-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-10-butoxy-12a-hydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is CCCCOc1ccc(C(C)C)c2c1C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]3(C)C[C@@]1(C)C2.
What is the InChIKey of (4aR,5aR,12aR)-2-acetyl-10-butoxy-12a-hydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
The InChIKey is DQPHRDZJDJDLKB-ISEXRLBCSA-N. The full InChI is InChI=1S/C32H42O7/c1-9-10-13-39-21-12-11-19(16(2)3)20-14-30(7)15-31(8)24(17(4)5)26(34)22(18(6)33)28(36)32(31,38)29(37)25(30)27(35)23(20)21/h11-12,16-17,22,24-25,38H,9-10,13-15H2,1-8H3/t22?,24?,25?,30-,31-,32+/m1/s1.
What are the key properties of (4aR,5aR,12aR)-2-acetyl-10-butoxy-12a-hydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
(4aR,5aR,12aR)-2-acetyl-10-butoxy-12a-hydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone has a molecular weight of 538.68 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aR,12aR)-2-acetyl-10-butoxy-12a-hydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is sourced from PubChem (CID 123456309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).