(4aS,5aS,12aR)-2-acetyl-7-[5-(2-ethylbutyl)-2-methoxyphenyl]-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione

C39H48O7 — CID 91585204

About (4aS,5aS,12aR)-2-acetyl-7-[5-(2-ethylbutyl)-2-methoxyphenyl]-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione

(4aS,5aS,12aR)-2-acetyl-7-[5-(2-ethylbutyl)-2-methoxyphenyl]-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione (PubChem CID 91585204) has the molecular formula C39H48O7 and a molecular weight of 628.81 g/mol. Its IUPAC name is (4aS,5aS,12aR)-2-acetyl-7-[5-(2-ethylbutyl)-2-methoxyphenyl]-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione.

Molecular Properties

• Compound Name: (4aS,5aS,12aR)-2-acetyl-7-[5-(2-ethylbutyl)-2-methoxyphenyl]-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione
• PubChem CID: 91585204
• Molecular Formula: C39H48O7
• Molecular Weight: 628.81 g/mol
• Exact Mass: 628.34
• IUPAC Name: (4aS,5aS,12aR)-2-acetyl-7-[5-(2-ethylbutyl)-2-methoxyphenyl]-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione
• SMILES: CCC(CC)Cc1ccc(OC)c(-c2ccc(O)c3c2C[C@@]2(C)C[C@@]4(C)C(C(C)C)=C(C)C(C(C)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c1
• InChI: InChI=1S/C39H48O7/c1-10-23(11-2)16-24-12-15-29(46-9)26(17-24)25-13-14-28(41)31-27(25)18-37(7)19-38(8)32(20(3)4)21(5)30(22(6)40)35(43)39(38,45)36(44)33(37)34(31)42/h12-15,17,20,23,30,33,41,45H,10-11,16,18-19H2,1-9H3/t30?,33?,37-,38-,39+/m0/s1
• InChIKey: XZBHESZFJBTMRN-IUXPMYPTSA-N
• XLogP: 6.88
• TPSA: 117.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.81
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aS,12aR)-2-acetyl-7-[5-(2-ethylbutyl)-2-methoxyphenyl]-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione?

The IUPAC name of (4aS,5aS,12aR)-2-acetyl-7-[5-(2-ethylbutyl)-2-methoxyphenyl]-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione (CID 91585204) is (4aS,5aS,12aR)-2-acetyl-7-[5-(2-ethylbutyl)-2-methoxyphenyl]-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione.

What is the SMILES notation for (4aS,5aS,12aR)-2-acetyl-7-[5-(2-ethylbutyl)-2-methoxyphenyl]-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione?

The canonical SMILES for (4aS,5aS,12aR)-2-acetyl-7-[5-(2-ethylbutyl)-2-methoxyphenyl]-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione is CCC(CC)Cc1ccc(OC)c(-c2ccc(O)c3c2C[C@@]2(C)C[C@@]4(C)C(C(C)C)=C(C)C(C(C)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c1.

What is the InChIKey of (4aS,5aS,12aR)-2-acetyl-7-[5-(2-ethylbutyl)-2-methoxyphenyl]-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione?

The InChIKey is XZBHESZFJBTMRN-IUXPMYPTSA-N. The full InChI is InChI=1S/C39H48O7/c1-10-23(11-2)16-24-12-15-29(46-9)26(17-24)25-13-14-28(41)31-27(25)18-37(7)19-38(8)32(20(3)4)21(5)30(22(6)40)35(43)39(38,45)36(44)33(37)34(31)42/h12-15,17,20,23,30,33,41,45H,10-11,16,18-19H2,1-9H3/t30?,33?,37-,38-,39+/m0/s1.

What are the key properties of (4aS,5aS,12aR)-2-acetyl-7-[5-(2-ethylbutyl)-2-methoxyphenyl]-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione?

(4aS,5aS,12aR)-2-acetyl-7-[5-(2-ethylbutyl)-2-methoxyphenyl]-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione has a molecular weight of 628.81 g/mol, XLogP of 6.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aS,12aR)-2-acetyl-7-[5-(2-ethylbutyl)-2-methoxyphenyl]-10,12a-dihydroxy-3,4a,5a-trimethyl-4-propan-2-yl-2,5,6,11a-tetrahydrotetracene-1,11,12-trione is sourced from PubChem (CID 91585204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).