(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

C34H42O7 — CID 123527137

About (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

(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 (PubChem CID 123527137) has the molecular formula C34H42O7 and a molecular weight of 562.70 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 123527137
• Molecular Formula: C34H42O7
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.29
• IUPAC Name: (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
• SMILES: C=C(C[C@@H]1c2cccc(O)c2C(=O)C2C(=O)[C@@]3(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]3(C)[C@H](C)[C@]21C)C1CCCC1
• InChI: InChI=1S/C34H42O7/c1-16(2)26-28(37)24(18(4)35)30(39)34(41)31(40)27-29(38)25-21(13-10-14-23(25)36)22(15-17(3)20-11-8-9-12-20)32(27,6)19(5)33(26,34)7/h10,13-14,16,19-20,22,24,26-27,36,41H,3,8-9,11-12,15H2,1-2,4-7H3/t19-,22-,24?,26?,27?,32+,33-,34+/m1/s1
• InChIKey: QTHHHPORLKTMNX-BIPSIBSNSA-N
• XLogP: 5.02
• TPSA: 125.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	5.02
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 (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=C(C[C@@H]1c2cccc(O)c2C(=O)C2C(=O)[C@@]3(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]3(C)[C@H](C)[C@]21C)C1CCCC1.

What is the InChIKey of (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?

The InChIKey is QTHHHPORLKTMNX-BIPSIBSNSA-N. The full InChI is InChI=1S/C34H42O7/c1-16(2)26-28(37)24(18(4)35)30(39)34(41)31(40)27-29(38)25-21(13-10-14-23(25)36)22(15-17(3)20-11-8-9-12-20)32(27,6)19(5)33(26,34)7/h10,13-14,16,19-20,22,24,26-27,36,41H,3,8-9,11-12,15H2,1-2,4-7H3/t19-,22-,24?,26?,27?,32+,33-,34+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 562.70 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 123527137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).